4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine

C12H17ClFN — CID 103050463

IUPAC4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine
SMILESCNCC(C)CCc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFN/c1-9(8-15-2)3-4-10-7-11(13)5-6-12(10)14/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyPCXVCKQSVNGIHS-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.27
Rot. Bonds5

About 4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine

4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine (PubChem CID 103050463) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine
PubChem CID103050463
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine
SMILESCNCC(C)CCc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFN/c1-9(8-15-2)3-4-10-7-11(13)5-6-12(10)14/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyPCXVCKQSVNGIHS-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,5-dichlorophenyl)-N,2-dimethylpropan-1-amine
CID 64664114
4-(2,5-difluorophenyl)-2-methyl-N-propan-2-ylbutan-1-amine
CID 64666043
N-tert-butyl-4-(4-chloro-2-fluorophenyl)-2-methylbutan-1-amine
CID 114860063
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol
CID 103049445
3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-methylpropan-1-amine
CID 103049776
N-[2-(5-chloro-2-fluorophenyl)ethyl]propan-2-amine
CID 82471422
4-(5-bromo-2-fluorophenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 64666270
3-(5-chloro-2-fluorophenyl)-N-methyl-2-phenylpropan-1-amine
CID 103049752
4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114866777
5-(2,5-dichlorophenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 65303779
2-(4-bromophenyl)-3-(5-chloro-2-fluorophenyl)-N-methylpropan-1-amine
CID 103049778
1-[(5-chloro-2-fluorophenyl)methylamino]propan-2-ol
CID 82471992

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine?
The IUPAC name of 4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine (CID 103050463) is 4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine?
The canonical SMILES for 4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine is CNCC(C)CCc1cc(Cl)ccc1F.
What is the InChIKey of 4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine?
The InChIKey is PCXVCKQSVNGIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-9(8-15-2)3-4-10-7-11(13)5-6-12(10)14/h5-7,9,15H,3-4,8H2,1-2H3.
What are the key properties of 4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine?
4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine is sourced from PubChem (CID 103050463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).