(2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride

C15H22ClF6N3 — CID 137499210

IUPAC(2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride
SMILESCC(N)CC[C@H](N)CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H21F6N3.ClH/c1-9(22)2-3-13(23)8-24-7-10-4-11(14(16,17)18)6-12(5-10)15(19,20)21;/h4-6,9,13,24H,2-3,7-8,22-23H2,1H3;1H/t9?,13-;/m0./s1
InChIKeyQPCYTRNLEKQLQK-LGYSWELRSA-N
MW393.80 g/mol
LogP3.69
Rot. Bonds7

About (2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride

(2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride (PubChem CID 137499210) has the molecular formula C15H22ClF6N3 and a molecular weight of 393.80 g/mol. Its IUPAC name is (2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride.

Molecular Properties

Compound Name(2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride
PubChem CID137499210
Molecular FormulaC15H22ClF6N3
Molecular Weight393.80 g/mol
Exact Mass393.14
IUPAC Name(2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride
SMILESCC(N)CC[C@H](N)CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H21F6N3.ClH/c1-9(22)2-3-13(23)8-24-7-10-4-11(14(16,17)18)6-12(5-10)15(19,20)21;/h4-6,9,13,24H,2-3,7-8,22-23H2,1H3;1H/t9?,13-;/m0./s1
InChIKeyQPCYTRNLEKQLQK-LGYSWELRSA-N
XLogP3.69
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine
CID 90210058
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
CID 71731531
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865
1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine
CID 79020904
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxypropanamide
CID 106171481
4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 66089921
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methoxypropan-2-ol
CID 115282873
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-2-(methylamino)butanamide
CID 90256548
5-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]pentan-2-amine
CID 123512509
(2R)-2-amino-N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-3-methoxypropanamide
CID 118661025
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride?
The IUPAC name of (2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride (CID 137499210) is (2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride.
What is the SMILES notation for (2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride?
The canonical SMILES for (2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride is CC(N)CC[C@H](N)CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride?
The InChIKey is QPCYTRNLEKQLQK-LGYSWELRSA-N. The full InChI is InChI=1S/C15H21F6N3.ClH/c1-9(22)2-3-13(23)8-24-7-10-4-11(14(16,17)18)6-12(5-10)15(19,20)21;/h4-6,9,13,24H,2-3,7-8,22-23H2,1H3;1H/t9?,13-;/m0./s1.
What are the key properties of (2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride?
(2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride has a molecular weight of 393.80 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]hexane-1,2,5-triamine;hydrochloride is sourced from PubChem (CID 137499210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).