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

C9H7Cl2F6N — CID 171311631

IUPAC(1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](c1cc(F)cc(Cl)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6ClF6N.ClH/c10-5-1-4(2-6(11)3-5)7(17)8(12,13)9(14,15)16;/h1-3,7H,17H2;1H/t7-;/m0./s1
InChIKeyIDRPYRBLAOKTHJ-FJXQXJEOSA-N
MW314.06 g/mol
LogP4.10
Rot. Bonds2

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

(1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (PubChem CID 171311631) has the molecular formula C9H7Cl2F6N and a molecular weight of 314.06 g/mol. Its IUPAC name is (1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
PubChem CID171311631
Molecular FormulaC9H7Cl2F6N
Molecular Weight314.06 g/mol
Exact Mass312.99
IUPAC Name(1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](c1cc(F)cc(Cl)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6ClF6N.ClH/c10-5-1-4(2-6(11)3-5)7(17)8(12,13)9(14,15)16;/h1-3,7H,17H2;1H/t7-;/m0./s1
InChIKeyIDRPYRBLAOKTHJ-FJXQXJEOSA-N
XLogP4.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 54.10
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

(1R)-1-(3-bromo-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312309
(1R)-1-(3-chloro-5-fluorophenyl)-2-fluoroethanamine;hydrochloride
CID 171224143
(1R)-2,2,3,3,3-pentafluoro-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 171312383
1-(3-chloro-5-fluorophenyl)-2-fluoroethanamine
CID 130061869
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171262344
(1S)-1-(3,4-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 93268532
(1S)-1-(2-chloro-4-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311611
(1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311632
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol
CID 130683102
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171244734
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311983
(1S)-1-(3-chloro-5-fluorophenyl)butan-1-amine
CID 131091213

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (CID 171311631) is (1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is Cl.N[C@@H](c1cc(F)cc(Cl)c1)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The InChIKey is IDRPYRBLAOKTHJ-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H6ClF6N.ClH/c10-5-1-4(2-6(11)3-5)7(17)8(12,13)9(14,15)16;/h1-3,7H,17H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
(1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride has a molecular weight of 314.06 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171311631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).