(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride

C9H8Cl3F4N — CID 171235270

IUPAC(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C9H7Cl2F4N.ClH/c10-4-1-2-5(11)8(12)7(4)6(16)3-9(13,14)15;/h1-2,6H,3,16H2;1H/t6-;/m0./s1
InChIKeyGSGGMWHJKCMEFU-RGMNGODLSA-N
MW312.52 g/mol
LogP4.51
Rot. Bonds2

About (1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride

(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride (PubChem CID 171235270) has the molecular formula C9H8Cl3F4N and a molecular weight of 312.52 g/mol. Its IUPAC name is (1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
PubChem CID171235270
Molecular FormulaC9H8Cl3F4N
Molecular Weight312.52 g/mol
Exact Mass310.97
IUPAC Name(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C9H7Cl2F4N.ClH/c10-4-1-2-5(11)8(12)7(4)6(16)3-9(13,14)15;/h1-2,6H,3,16H2;1H/t6-;/m0./s1
InChIKeyGSGGMWHJKCMEFU-RGMNGODLSA-N
XLogP4.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171228849
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride
CID 171215618
(1R)-1-(2,6-dichlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171197929
(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
CID 130692629
(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
CID 131149390
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171235268
(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171215629
(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251594
(1R)-1-(4-chloro-3-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171209449
(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
CID 171235289
(1R)-1-(4-chloro-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171210934

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride (CID 171235270) is (1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride is Cl.N[C@@H](CC(F)(F)F)c1c(Cl)ccc(Cl)c1F.
What is the InChIKey of (1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The InChIKey is GSGGMWHJKCMEFU-RGMNGODLSA-N. The full InChI is InChI=1S/C9H7Cl2F4N.ClH/c10-4-1-2-5(11)8(12)7(4)6(16)3-9(13,14)15;/h1-2,6H,3,16H2;1H/t6-;/m0./s1.
What are the key properties of (1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride has a molecular weight of 312.52 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171235270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).