(1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride

C10H10ClF6NO — CID 171227274

IUPAC(1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H9F6NO.ClH/c11-9(12,13)5-8(17)6-1-3-7(4-2-6)18-10(14,15)16;/h1-4,8H,5,17H2;1H/t8-;/m0./s1
InChIKeyLAGMFPRTFVCERK-QRPNPIFTSA-N
MW309.64 g/mol
LogP3.96
Rot. Bonds3

About (1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride

(1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride (PubChem CID 171227274) has the molecular formula C10H10ClF6NO and a molecular weight of 309.64 g/mol. Its IUPAC name is (1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
PubChem CID171227274
Molecular FormulaC10H10ClF6NO
Molecular Weight309.64 g/mol
Exact Mass309.04
IUPAC Name(1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H9F6NO.ClH/c11-9(12,13)5-8(17)6-1-3-7(4-2-6)18-10(14,15)16;/h1-4,8H,5,17H2;1H/t8-;/m0./s1
InChIKeyLAGMFPRTFVCERK-QRPNPIFTSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 103693878
(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride
CID 171234453
4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 104992805
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 171207695
(2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 86712019
(1R)-3,3-difluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
CID 171313749
(1S)-3-fluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171227277
(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171227266
1-(4-ethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 43197123
(1R)-1-[4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride
CID 171207711
(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348
(1R)-3,3,3-trifluoro-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171211177

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride?
The IUPAC name of (1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride (CID 171227274) is (1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride is Cl.N[C@@H](CC(F)(F)F)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride?
The InChIKey is LAGMFPRTFVCERK-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H9F6NO.ClH/c11-9(12,13)5-8(17)6-1-3-7(4-2-6)18-10(14,15)16;/h1-4,8H,5,17H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride?
(1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride has a molecular weight of 309.64 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 171227274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).