(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

C10H7Cl2F8N — CID 171311801

IUPAC(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](c1cccc(C(F)(F)F)c1Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6ClF8N.ClH/c11-6-4(2-1-3-5(6)9(14,15)16)7(20)8(12,13)10(17,18)19;/h1-3,7H,20H2;1H/t7-;/m0./s1
InChIKeyHWITYKZVKOOMGY-FJXQXJEOSA-N
MW364.06 g/mol
LogP4.98
Rot. Bonds2

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

(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (PubChem CID 171311801) has the molecular formula C10H7Cl2F8N and a molecular weight of 364.06 g/mol. Its IUPAC name is (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
PubChem CID171311801
Molecular FormulaC10H7Cl2F8N
Molecular Weight364.06 g/mol
Exact Mass362.98
IUPAC Name(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](c1cccc(C(F)(F)F)c1Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6ClF8N.ClH/c11-6-4(2-1-3-5(6)9(14,15)16)7(20)8(12,13)10(17,18)19;/h1-3,7H,20H2;1H/t7-;/m0./s1
InChIKeyHWITYKZVKOOMGY-FJXQXJEOSA-N
XLogP4.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.06
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242808
(1S)-2,2,3,3,3-pentafluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171311703
(1S)-1-(2,3-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311628
1-[2-chloro-3-(trifluoromethyl)phenyl]ethanamine
CID 78001930
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-chlorophenol;hydrochloride
CID 171312352
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228970
(1R,2S)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263985
(1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171269660
(2R,3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171263988
(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171209424
(R)-[2-chloro-3-(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride
CID 171209418
(1S,2R)-2-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171263981

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (CID 171311801) is (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is Cl.N[C@@H](c1cccc(C(F)(F)F)c1Cl)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The InChIKey is HWITYKZVKOOMGY-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H6ClF8N.ClH/c11-6-4(2-1-3-5(6)9(14,15)16)7(20)8(12,13)10(17,18)19;/h1-3,7H,20H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride has a molecular weight of 364.06 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171311801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).