(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride

C10H11Cl2F4N — CID 171227171

IUPAC(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCF)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C10H10ClF4N.ClH/c11-7-3-1-2-6(10(13,14)15)9(7)8(16)4-5-12;/h1-3,8H,4-5,16H2;1H/t8-;/m0./s1
InChIKeyPVKZZEINJVEKAH-QRPNPIFTSA-N
MW292.10 g/mol
LogP4.14
Rot. Bonds3

About (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride

(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride (PubChem CID 171227171) has the molecular formula C10H11Cl2F4N and a molecular weight of 292.10 g/mol. Its IUPAC name is (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
PubChem CID171227171
Molecular FormulaC10H11Cl2F4N
Molecular Weight292.10 g/mol
Exact Mass291.02
IUPAC Name(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCF)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C10H10ClF4N.ClH/c11-7-3-1-2-6(10(13,14)15)9(7)8(16)4-5-12;/h1-3,8H,4-5,16H2;1H/t8-;/m0./s1
InChIKeyPVKZZEINJVEKAH-QRPNPIFTSA-N
XLogP4.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207579
(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227154
(1R)-1-(2-chloro-6-fluorophenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171200162
(1S)-1-(2-chloro-6-fluorophenyl)-3-fluoropropan-1-amine
CID 131585694
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171227307
(1S)-1-(2-chloro-6-methylphenyl)-3-fluoropropan-1-amine
CID 131449010
2-[2-chloro-6-(trifluoromethyl)phenyl]propan-1-amine
CID 117347970
(1R)-1-(2,6-dichlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171197929
(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171215251
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171207650
(1S)-1-(2,6-dichlorophenyl)butane-1,4-diamine;hydrochloride
CID 171217426
(1R)-1-(2,6-dichlorophenyl)butane-1,4-diamine;hydrochloride
CID 171197917

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride (CID 171227171) is (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride is Cl.N[C@@H](CCF)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride?
The InChIKey is PVKZZEINJVEKAH-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H10ClF4N.ClH/c11-7-3-1-2-6(10(13,14)15)9(7)8(16)4-5-12;/h1-3,8H,4-5,16H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride?
(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride has a molecular weight of 292.10 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171227171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).