(3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine

C18H21F3N2O — CID 91391808

IUPAC(3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine
SMILESN[C@H](CCNCc1cccc(OC(F)(F)F)c1)Cc1ccccc1
InChIInChI=1S/C18H21F3N2O/c19-18(20,21)24-17-8-4-7-15(12-17)13-23-10-9-16(22)11-14-5-2-1-3-6-14/h1-8,12,16,23H,9-11,13,22H2/t16-/m1/s1
InChIKeyXXEJCWZHKWKPHH-MRXNPFEDSA-N
MW338.37 g/mol
LogP3.63
Rot. Bonds8

About (3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine

(3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine (PubChem CID 91391808) has the molecular formula C18H21F3N2O and a molecular weight of 338.37 g/mol. Its IUPAC name is (3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine.

Molecular Properties

Compound Name(3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine
PubChem CID91391808
Molecular FormulaC18H21F3N2O
Molecular Weight338.37 g/mol
Exact Mass338.16
IUPAC Name(3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine
SMILESN[C@H](CCNCc1cccc(OC(F)(F)F)c1)Cc1ccccc1
InChIInChI=1S/C18H21F3N2O/c19-18(20,21)24-17-8-4-7-15(12-17)13-23-10-9-16(22)11-14-5-2-1-3-6-14/h1-8,12,16,23H,9-11,13,22H2/t16-/m1/s1
InChIKeyXXEJCWZHKWKPHH-MRXNPFEDSA-N
XLogP3.63
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine
CID 69321534
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide
CID 107104428
[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
CID 59517995
N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 83325765
2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103081182
1-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 62608696
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851
2-ethoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643861
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
2-cyclobutyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 107104561

Frequently Asked Questions

What is the IUPAC name of (3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine?
The IUPAC name of (3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine (CID 91391808) is (3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine.
What is the SMILES notation for (3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine?
The canonical SMILES for (3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine is N[C@H](CCNCc1cccc(OC(F)(F)F)c1)Cc1ccccc1.
What is the InChIKey of (3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine?
The InChIKey is XXEJCWZHKWKPHH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21F3N2O/c19-18(20,21)24-17-8-4-7-15(12-17)13-23-10-9-16(22)11-14-5-2-1-3-6-14/h1-8,12,16,23H,9-11,13,22H2/t16-/m1/s1.
What are the key properties of (3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine?
(3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine has a molecular weight of 338.37 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine is sourced from PubChem (CID 91391808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).