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

C11H9ClF9NO — CID 171263737

IUPAC(2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H8F9NO.ClH/c12-9(13,14)4-1-2-6(10(15,16)17)5(3-4)7(21)8(22)11(18,19)20;/h1-3,7-8,22H,21H2;1H/t7-,8-;/m1./s1
InChIKeyNIOAYQPHRPZWNG-SCLLHFNJSA-N
MW377.63 g/mol
LogP4.07
Rot. Bonds2

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

(2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride (PubChem CID 171263737) has the molecular formula C11H9ClF9NO and a molecular weight of 377.63 g/mol. Its IUPAC name is (2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
PubChem CID171263737
Molecular FormulaC11H9ClF9NO
Molecular Weight377.63 g/mol
Exact Mass377.02
IUPAC Name(2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H8F9NO.ClH/c12-9(13,14)4-1-2-6(10(15,16)17)5(3-4)7(21)8(22)11(18,19)20;/h1-3,7-8,22H,21H2;1H/t7-,8-;/m1./s1
InChIKeyNIOAYQPHRPZWNG-SCLLHFNJSA-N
XLogP4.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.63
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride with MolForge

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Related Compounds

(2S,3S)-3-amino-1,1,1-trifluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 171269524
(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171263740
(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171269411
(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171228457
(2S,3S)-3-amino-1,1,1-trifluoro-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 171161829
(S)-[2,5-bis(trifluoromethyl)phenyl]-cyclopropylmethanamine;hydrochloride
CID 171228434
3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829214
(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
(2R,3R)-3-amino-1,1,1-trifluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171263503
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-2,2-difluoroethanamine;hydrochloride
CID 171249850
(1R,2S)-1-amino-1-[5-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171263834

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride?
The IUPAC name of (2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride (CID 171263737) is (2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride.
What is the SMILES notation for (2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride?
The canonical SMILES for (2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride is Cl.N[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)[C@@H](O)C(F)(F)F.
What is the InChIKey of (2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride?
The InChIKey is NIOAYQPHRPZWNG-SCLLHFNJSA-N. The full InChI is InChI=1S/C11H8F9NO.ClH/c12-9(13,14)4-1-2-6(10(15,16)17)5(3-4)7(21)8(22)11(18,19)20;/h1-3,7-8,22H,21H2;1H/t7-,8-;/m1./s1.
What are the key properties of (2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride?
(2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride has a molecular weight of 377.63 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride is sourced from PubChem (CID 171263737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).