3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide

C48H78F6N2O7S2 — CID 160958122

IUPAC3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
SMILESCCCCCCCCCCCCSCCOc1ccc(C(=O)NCC(O)C(F)(F)F)cc1.CCCCCCCCCCCCSCCOc1ccc(C(=O)O)cc1.NCC(O)C(F)(F)F
InChIInChI=1S/C24H38F3NO3S.C21H34O3S.C3H6F3NO/c1-2-3-4-5-6-7-8-9-10-11-17-32-18-16-31-21-14-12-20(13-15-21)23(30)28-19-22(29)24(25,26)27;1-2-3-4-5-6-7-8-9-10-11-17-25-18-16-24-20-14-12-19(13-15-20)21(22)23;4-3(5,6)2(8)1-7/h12-15,22,29H,2-11,16-19H2,1H3,(H,28,30);12-15H,2-11,16-18H2,1H3,(H,22,23);2,8H,1,7H2
InChIKeySWQVZBPTLMNNEE-UHFFFAOYSA-N
MW973.28 g/mol
LogP12.66
Rot. Bonds35

About 3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide

3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide (PubChem CID 160958122) has the molecular formula C48H78F6N2O7S2 and a molecular weight of 973.28 g/mol. Its IUPAC name is 3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide.

Molecular Properties

Compound Name3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
PubChem CID160958122
Molecular FormulaC48H78F6N2O7S2
Molecular Weight973.28 g/mol
Exact Mass972.52
IUPAC Name3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
SMILESCCCCCCCCCCCCSCCOc1ccc(C(=O)NCC(O)C(F)(F)F)cc1.CCCCCCCCCCCCSCCOc1ccc(C(=O)O)cc1.NCC(O)C(F)(F)F
InChIInChI=1S/C24H38F3NO3S.C21H34O3S.C3H6F3NO/c1-2-3-4-5-6-7-8-9-10-11-17-32-18-16-31-21-14-12-20(13-15-21)23(30)28-19-22(29)24(25,26)27;1-2-3-4-5-6-7-8-9-10-11-17-25-18-16-24-20-14-12-19(13-15-20)21(22)23;4-3(5,6)2(8)1-7/h12-15,22,29H,2-11,16-19H2,1H3,(H,28,30);12-15H,2-11,16-18H2,1H3,(H,22,23);2,8H,1,7H2
InChIKeySWQVZBPTLMNNEE-UHFFFAOYSA-N
XLogP12.66
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.28
LogP ≤ 512.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide with MolForge

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Related Compounds

4-propoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103726392
4-heptoxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 98156453
4-heptoxy-N-(2-hydroxypropyl)benzamide
CID 3390549
N-(2-aminopropyl)-4-butoxybenzamide
CID 63732303
ethane;4-octoxybenzoic acid
CID 144740890
4-butoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 78786044
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide
CID 62668016
4-butoxy-N-hexadecylbenzamide
CID 4936106
2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid
CID 22088811
N-[(2S)-2-ethylhexyl]-4-octoxybenzamide
CID 125462791
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate
CID 103492843

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide?
The IUPAC name of 3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide (CID 160958122) is 3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide.
What is the SMILES notation for 3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide?
The canonical SMILES for 3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide is CCCCCCCCCCCCSCCOc1ccc(C(=O)NCC(O)C(F)(F)F)cc1.CCCCCCCCCCCCSCCOc1ccc(C(=O)O)cc1.NCC(O)C(F)(F)F.
What is the InChIKey of 3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide?
The InChIKey is SWQVZBPTLMNNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F3NO3S.C21H34O3S.C3H6F3NO/c1-2-3-4-5-6-7-8-9-10-11-17-32-18-16-31-21-14-12-20(13-15-21)23(30)28-19-22(29)24(25,26)27;1-2-3-4-5-6-7-8-9-10-11-17-25-18-16-24-20-14-12-19(13-15-20)21(22)23;4-3(5,6)2(8)1-7/h12-15,22,29H,2-11,16-19H2,1H3,(H,28,30);12-15H,2-11,16-18H2,1H3,(H,22,23);2,8H,1,7H2.
What are the key properties of 3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide?
3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide has a molecular weight of 973.28 g/mol, XLogP of 12.66, 35 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1,1-trifluoropropan-2-ol;4-(2-dodecylsulfanylethoxy)benzoic acid;4-(2-dodecylsulfanylethoxy)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide is sourced from PubChem (CID 160958122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).