N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid

C32H54F4N2O3 — CID 160585625

IUPACN-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid
SMILESCCCCCCCCCCNc1ccc(OCCCCCCCCCC(F)(F)F)cc1.O=C(O)C1(F)CCNCC1
InChIInChI=1S/C26H44F3NO.C6H10FNO2/c1-2-3-4-5-6-9-12-15-22-30-24-17-19-25(20-18-24)31-23-16-13-10-7-8-11-14-21-26(27,28)29;7-6(5(9)10)1-3-8-4-2-6/h17-20,30H,2-16,21-23H2,1H3;8H,1-4H2,(H,9,10)
InChIKeyRCIUWWCKIJJFDA-UHFFFAOYSA-N
MW590.79 g/mol
LogP9.46
Rot. Bonds21

About N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid

N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid (PubChem CID 160585625) has the molecular formula C32H54F4N2O3 and a molecular weight of 590.79 g/mol. Its IUPAC name is N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid.

Molecular Properties

Compound NameN-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid
PubChem CID160585625
Molecular FormulaC32H54F4N2O3
Molecular Weight590.79 g/mol
Exact Mass590.41
IUPAC NameN-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid
SMILESCCCCCCCCCCNc1ccc(OCCCCCCCCCC(F)(F)F)cc1.O=C(O)C1(F)CCNCC1
InChIInChI=1S/C26H44F3NO.C6H10FNO2/c1-2-3-4-5-6-9-12-15-22-30-24-17-19-25(20-18-24)31-23-16-13-10-7-8-11-14-21-26(27,28)29;7-6(5(9)10)1-3-8-4-2-6/h17-20,30H,2-16,21-23H2,1H3;8H,1-4H2,(H,9,10)
InChIKeyRCIUWWCKIJJFDA-UHFFFAOYSA-N
XLogP9.46
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-4-(2-phenoxyethoxy)aniline
CID 54799916
3-[4-(hexylamino)phenoxy]propanamide
CID 43676527
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CID 151807579
4-butoxy-N-butylaniline
CID 15112153
N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
CID 54807015
2-(4-pentoxyanilino)acetic acid
CID 15310380
2-[4-(4,4,4-trifluorobutoxy)anilino]ethyl acetate
CID 142257655
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
N-(4-butoxyphenyl)-2-(4-hydroxypiperidin-4-yl)-2-methoxypropanamide
CID 90755079
N'-tert-butyl-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806949
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687

Frequently Asked Questions

What is the IUPAC name of N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid?
The IUPAC name of N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid (CID 160585625) is N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid.
What is the SMILES notation for N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid?
The canonical SMILES for N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid is CCCCCCCCCCNc1ccc(OCCCCCCCCCC(F)(F)F)cc1.O=C(O)C1(F)CCNCC1.
What is the InChIKey of N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid?
The InChIKey is RCIUWWCKIJJFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F3NO.C6H10FNO2/c1-2-3-4-5-6-9-12-15-22-30-24-17-19-25(20-18-24)31-23-16-13-10-7-8-11-14-21-26(27,28)29;7-6(5(9)10)1-3-8-4-2-6/h17-20,30H,2-16,21-23H2,1H3;8H,1-4H2,(H,9,10).
What are the key properties of N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid?
N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid has a molecular weight of 590.79 g/mol, XLogP of 9.46, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-4-(10,10,10-trifluorodecoxy)aniline;4-fluoropiperidine-4-carboxylic acid is sourced from PubChem (CID 160585625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).