(5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine

C17H27F3N2O — CID 97309851

IUPAC(5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine
SMILESCc1cc(N[C@@H](C)CCCCN(C)C)ccc1OCC(F)(F)F
InChIInChI=1S/C17H27F3N2O/c1-13-11-15(8-9-16(13)23-12-17(18,19)20)21-14(2)7-5-6-10-22(3)4/h8-9,11,14,21H,5-7,10,12H2,1-4H3/t14-/m0/s1
InChIKeyOIXJJQWLENGPLZ-AWEZNQCLSA-N
MW332.41 g/mol
LogP4.47
Rot. Bonds9

About (5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine

(5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine (PubChem CID 97309851) has the molecular formula C17H27F3N2O and a molecular weight of 332.41 g/mol. Its IUPAC name is (5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine.

Molecular Properties

Compound Name(5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine
PubChem CID97309851
Molecular FormulaC17H27F3N2O
Molecular Weight332.41 g/mol
Exact Mass332.21
IUPAC Name(5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine
SMILESCc1cc(N[C@@H](C)CCCCN(C)C)ccc1OCC(F)(F)F
InChIInChI=1S/C17H27F3N2O/c1-13-11-15(8-9-16(13)23-12-17(18,19)20)21-14(2)7-5-6-10-22(3)4/h8-9,11,14,21H,5-7,10,12H2,1-4H3/t14-/m0/s1
InChIKeyOIXJJQWLENGPLZ-AWEZNQCLSA-N
XLogP4.47
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid
CID 149436683
4-methoxy-3-methyl-N-nonan-2-ylaniline
CID 55193321
3-methyl-4-[2-[2-methyl-4-(4-methylpentan-2-ylamino)phenoxy]ethoxy]-N-(4-methylpentan-2-yl)aniline
CID 70605236
3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534048
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
CID 81276489
3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534427
3-methyl-4-(2,2,2-trifluoroethoxy)aniline
CID 43165621
2-hydroxy-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2-phenylacetamide
CID 111539253
1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111437785
N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline
CID 43689164
4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534966
4-N-[4-(dimethylamino)butan-2-yl]-2-methoxybenzene-1,4-diamine
CID 63677066

Frequently Asked Questions

What is the IUPAC name of (5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine?
The IUPAC name of (5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine (CID 97309851) is (5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine.
What is the SMILES notation for (5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine?
The canonical SMILES for (5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine is Cc1cc(N[C@@H](C)CCCCN(C)C)ccc1OCC(F)(F)F.
What is the InChIKey of (5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine?
The InChIKey is OIXJJQWLENGPLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27F3N2O/c1-13-11-15(8-9-16(13)23-12-17(18,19)20)21-14(2)7-5-6-10-22(3)4/h8-9,11,14,21H,5-7,10,12H2,1-4H3/t14-/m0/s1.
What are the key properties of (5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine?
(5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine has a molecular weight of 332.41 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-N,1-N-dimethyl-5-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]hexane-1,5-diamine is sourced from PubChem (CID 97309851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).