(1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride

C10H10Cl2F5N — CID 171228945

IUPAC(1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C10H9ClF5N.ClH/c11-9-6(13)2-1-5(12)8(9)7(17)3-4-10(14,15)16;/h1-2,7H,3-4,17H2;1H/t7-;/m0./s1
InChIKeyKKTMPNNPCIBATB-FJXQXJEOSA-N
MW310.09 g/mol
LogP4.38
Rot. Bonds3

About (1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride

(1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride (PubChem CID 171228945) has the molecular formula C10H10Cl2F5N and a molecular weight of 310.09 g/mol. Its IUPAC name is (1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
PubChem CID171228945
Molecular FormulaC10H10Cl2F5N
Molecular Weight310.09 g/mol
Exact Mass309.01
IUPAC Name(1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C10H9ClF5N.ClH/c11-9-6(13)2-1-5(12)8(9)7(17)3-4-10(14,15)16;/h1-2,7H,3-4,17H2;1H/t7-;/m0./s1
InChIKeyKKTMPNNPCIBATB-FJXQXJEOSA-N
XLogP4.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 54.38
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-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171235224
(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine
CID 124707711
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638
(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227329
(1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171209353
(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171206711
(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171224240
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride
CID 171233845
(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride
CID 171204932
(1S)-4,4,4-trifluoro-1-(2-fluorophenyl)butan-1-amine;hydrochloride
CID 171218619
(1S)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171224120
(1R)-1-(2,3-dichloro-6-fluorophenyl)-4-methylpentan-1-amine
CID 171215609

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride (CID 171228945) is (1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride is Cl.N[C@@H](CCC(F)(F)F)c1c(F)ccc(F)c1Cl.
What is the InChIKey of (1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The InChIKey is KKTMPNNPCIBATB-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H9ClF5N.ClH/c11-9-6(13)2-1-5(12)8(9)7(17)3-4-10(14,15)16;/h1-2,7H,3-4,17H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
(1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride has a molecular weight of 310.09 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride is sourced from PubChem (CID 171228945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).