(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride

C11H12ClF6NO — CID 171228457

IUPAC(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCO)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C11H11F6NO.ClH/c12-10(13,14)6-1-2-8(11(15,16)17)7(5-6)9(18)3-4-19;/h1-2,5,9,19H,3-4,18H2;1H/t9-;/m0./s1
InChIKeyKJJLBUMHAYPXON-FVGYRXGTSA-N
MW323.66 g/mol
LogP3.53
Rot. Bonds3

About (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride

(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride (PubChem CID 171228457) has the molecular formula C11H12ClF6NO and a molecular weight of 323.66 g/mol. Its IUPAC name is (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
PubChem CID171228457
Molecular FormulaC11H12ClF6NO
Molecular Weight323.66 g/mol
Exact Mass323.05
IUPAC Name(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCO)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C11H11F6NO.ClH/c12-10(13,14)6-1-2-8(11(15,16)17)7(5-6)9(18)3-4-19;/h1-2,5,9,19H,3-4,18H2;1H/t9-;/m0./s1
InChIKeyKJJLBUMHAYPXON-FVGYRXGTSA-N
XLogP3.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.66
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228404
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171208823
(3R)-3-amino-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131873275
(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226799
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171208837
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171229824
4-[(1S)-1-amino-3-hydroxypropyl]-3-(trifluoromethyl)phenol
CID 131872319
3-amino-3-[2,3-difluoro-4-(trifluoromethyl)phenyl]propan-1-ol
CID 170874623
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
(2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171263737
methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171249314

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride (CID 171228457) is (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride is Cl.N[C@@H](CCO)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The InChIKey is KJJLBUMHAYPXON-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H11F6NO.ClH/c12-10(13,14)6-1-2-8(11(15,16)17)7(5-6)9(18)3-4-19;/h1-2,5,9,19H,3-4,18H2;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride has a molecular weight of 323.66 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 171228457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).