(1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine

C11H15ClFN — CID 131303986

IUPAC(1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)c1cccc(F)c1Cl
InChIInChI=1S/C11H15ClFN/c1-7(2)6-10(14)8-4-3-5-9(13)11(8)12/h3-5,7,10H,6,14H2,1-2H3/t10-/m0/s1
InChIKeyDBDAATGWNMFFQG-JTQLQIEISA-N
MW215.70 g/mol
LogP3.53
Rot. Bonds3

About (1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine

(1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine (PubChem CID 131303986) has the molecular formula C11H15ClFN and a molecular weight of 215.70 g/mol. Its IUPAC name is (1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine
PubChem CID131303986
Molecular FormulaC11H15ClFN
Molecular Weight215.70 g/mol
Exact Mass215.09
IUPAC Name(1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)c1cccc(F)c1Cl
InChIInChI=1S/C11H15ClFN/c1-7(2)6-10(14)8-4-3-5-9(13)11(8)12/h3-5,7,10H,6,14H2,1-2H3/t10-/m0/s1
InChIKeyDBDAATGWNMFFQG-JTQLQIEISA-N
XLogP3.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-2-chlorophenyl)-3-methylbutan-1-amine
CID 115782025
(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine
CID 171222588
(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutan-1-amine
CID 130869354
(1S)-1-(2-chloro-3-fluorophenyl)hexan-1-amine
CID 171222601
1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine
CID 115819719
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171211425
2-(aminomethyl)-1-(2-chloro-3-fluorophenyl)-4-methylpentan-1-ol
CID 81460938
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
1-(2-chloro-3-fluorophenyl)-3-phenylpropan-1-amine
CID 54088425
1-(2-chloro-3-fluorophenyl)-2-(3-chloro-2-fluorophenyl)ethanamine
CID 102866438
1-(2-chloro-3-fluorophenyl)-2-pyridin-4-ylethanamine
CID 81454296
1-(2-chloro-3-fluorophenyl)-3-cyclopropylpropan-1-amine
CID 104995027

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine (CID 131303986) is (1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine is CC(C)C[C@H](N)c1cccc(F)c1Cl.
What is the InChIKey of (1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine?
The InChIKey is DBDAATGWNMFFQG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15ClFN/c1-7(2)6-10(14)8-4-3-5-9(13)11(8)12/h3-5,7,10H,6,14H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine?
(1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine has a molecular weight of 215.70 g/mol, XLogP of 3.53, 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-fluorophenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 131303986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).