(1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride

C9H10ClF4N — CID 171225366

IUPAC(1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCF)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H9F4N.ClH/c10-4-3-7(14)5-1-2-6(11)9(13)8(5)12;/h1-2,7H,3-4,14H2;1H/t7-;/m0./s1
InChIKeyRPLXWFLDRAYISO-FJXQXJEOSA-N
MW243.63 g/mol
LogP2.89
Rot. Bonds3

About (1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride

(1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride (PubChem CID 171225366) has the molecular formula C9H10ClF4N and a molecular weight of 243.63 g/mol. Its IUPAC name is (1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride
PubChem CID171225366
Molecular FormulaC9H10ClF4N
Molecular Weight243.63 g/mol
Exact Mass243.04
IUPAC Name(1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCF)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H9F4N.ClH/c10-4-3-7(14)5-1-2-6(11)9(13)8(5)12;/h1-2,7H,3-4,14H2;1H/t7-;/m0./s1
InChIKeyRPLXWFLDRAYISO-FJXQXJEOSA-N
XLogP2.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.63
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(2,3,4-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171205782
(2R)-2-amino-2-(2,3,4-trifluorophenyl)ethanol;hydrochloride
CID 171225380
5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine
CID 105028635
(1R)-1-(2,4-difluorophenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171199037
(1R)-1-(2,3-difluoro-4-methylphenyl)propane-1,3-diamine
CID 131057437
N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine
CID 79087025
1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
CID 105033744
(1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride
CID 171221503
(1S)-1-(2,3-difluorophenyl)propane-1,3-diamine
CID 130986814
(1S)-1-(2,4-dichlorophenyl)-3-fluoropropan-1-amine
CID 131303992
2-cyclopropyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 79016147
(1S)-1-(3-chloro-2-fluorophenyl)-3-fluoropropan-1-amine
CID 131258362

Frequently Asked Questions

What is the IUPAC name of (1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride?
The IUPAC name of (1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride (CID 171225366) is (1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride is Cl.N[C@@H](CCF)c1ccc(F)c(F)c1F.
What is the InChIKey of (1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride?
The InChIKey is RPLXWFLDRAYISO-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H9F4N.ClH/c10-4-3-7(14)5-1-2-6(11)9(13)8(5)12;/h1-2,7H,3-4,14H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride?
(1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride has a molecular weight of 243.63 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 171225366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).