(1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine

C20H25F3N2 — CID 66926347

IUPAC(1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCCCC(N[C@H](c1cccc(C(F)(F)F)c1)C(C)N)c1ccccc1
InChIInChI=1S/C20H25F3N2/c1-3-8-18(15-9-5-4-6-10-15)25-19(14(2)24)16-11-7-12-17(13-16)20(21,22)23/h4-7,9-14,18-19,25H,3,8,24H2,1-2H3/t14?,18?,19-/m0/s1
InChIKeyJDGUSAILSKKOKY-FPCQFERPSA-N
MW350.43 g/mol
LogP5.22
Rot. Bonds7

About (1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine

(1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 66926347) has the molecular formula C20H25F3N2 and a molecular weight of 350.43 g/mol. Its IUPAC name is (1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID66926347
Molecular FormulaC20H25F3N2
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name(1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCCCC(N[C@H](c1cccc(C(F)(F)F)c1)C(C)N)c1ccccc1
InChIInChI=1S/C20H25F3N2/c1-3-8-18(15-9-5-4-6-10-15)25-19(14(2)24)16-11-7-12-17(13-16)20(21,22)23/h4-7,9-14,18-19,25H,3,8,24H2,1-2H3/t14?,18?,19-/m0/s1
InChIKeyJDGUSAILSKKOKY-FPCQFERPSA-N
XLogP5.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride
CID 119315290
(1S)-1-[3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171226375
1-phenyl-N-propan-2-ylbutan-1-amine
CID 43177244
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
(1R)-1-[3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171206800
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
(2R)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 59154430
N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 14342384
N-[(1R)-1-(3-fluorophenyl)ethyl]-1-phenylbutan-1-amine
CID 81369195
N-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]butylamino]ethyl]-2-phenylacetamide
CID 51134582
4-oxo-4-phenyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]butanamide
CID 52523148
2-ethoxy-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 64535416

Frequently Asked Questions

What is the IUPAC name of (1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 66926347) is (1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine is CCCC(N[C@H](c1cccc(C(F)(F)F)c1)C(C)N)c1ccccc1.
What is the InChIKey of (1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is JDGUSAILSKKOKY-FPCQFERPSA-N. The full InChI is InChI=1S/C20H25F3N2/c1-3-8-18(15-9-5-4-6-10-15)25-19(14(2)24)16-11-7-12-17(13-16)20(21,22)23/h4-7,9-14,18-19,25H,3,8,24H2,1-2H3/t14?,18?,19-/m0/s1.
What are the key properties of (1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine?
(1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 350.43 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-N-(1-phenylbutyl)-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 66926347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).