(1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine

C9H6ClF6N — CID 171311632

IUPAC(1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESN[C@@H](c1cc(F)ccc1Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6ClF6N/c10-6-2-1-4(11)3-5(6)7(17)8(12,13)9(14,15)16/h1-3,7H,17H2/t7-/m0/s1
InChIKeyNSYKGSOZSNIXQX-ZETCQYMHSA-N
MW277.60 g/mol
LogP3.68
Rot. Bonds2

About (1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine

(1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine (PubChem CID 171311632) has the molecular formula C9H6ClF6N and a molecular weight of 277.60 g/mol. Its IUPAC name is (1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
PubChem CID171311632
Molecular FormulaC9H6ClF6N
Molecular Weight277.60 g/mol
Exact Mass277.01
IUPAC Name(1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESN[C@@H](c1cc(F)ccc1Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6ClF6N/c10-6-2-1-4(11)3-5(6)7(17)8(12,13)9(14,15)16/h1-3,7H,17H2/t7-/m0/s1
InChIKeyNSYKGSOZSNIXQX-ZETCQYMHSA-N
XLogP3.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.60
LogP ≤ 53.68
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-4-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311611
1-(2,5-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 43248571
(1S)-1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171247942
(1S)-1-(2-bromo-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311553
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride
CID 171311406
(1R)-1-(2-bromo-4-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312209
(1R)-2,2,3,3,3-pentafluoro-1-(4-fluoro-2-methoxyphenyl)propan-1-amine
CID 171312588
(1S)-1-(3,4-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 93268532
(1S)-1-(2,3-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311628
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312703
(2-chloro-5-fluorophenyl)-(2,4-difluorophenyl)methanamine
CID 105394907
1-(2-chloro-5-fluorophenyl)prop-2-en-1-amine
CID 55271189

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The IUPAC name of (1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine (CID 171311632) is (1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The canonical SMILES for (1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine is N[C@@H](c1cc(F)ccc1Cl)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The InChIKey is NSYKGSOZSNIXQX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H6ClF6N/c10-6-2-1-4(11)3-5(6)7(17)8(12,13)9(14,15)16/h1-3,7H,17H2/t7-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
(1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine has a molecular weight of 277.60 g/mol, XLogP of 3.68, 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-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine is sourced from PubChem (CID 171311632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).