4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine

C14H21ClFN — CID 146212639

IUPAC4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine
SMILESCC(CCN)Cc1cc(F)c(Cl)c(C(C)C)c1
InChIInChI=1S/C14H21ClFN/c1-9(2)12-7-11(6-10(3)4-5-17)8-13(16)14(12)15/h7-10H,4-6,17H2,1-3H3
InChIKeyCCOFGLKOSWQGLH-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.13
Rot. Bonds5

About 4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine

4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine (PubChem CID 146212639) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine
PubChem CID146212639
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine
SMILESCC(CCN)Cc1cc(F)c(Cl)c(C(C)C)c1
InChIInChI=1S/C14H21ClFN/c1-9(2)12-7-11(6-10(3)4-5-17)8-13(16)14(12)15/h7-10H,4-6,17H2,1-3H3
InChIKeyCCOFGLKOSWQGLH-UHFFFAOYSA-N
XLogP4.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-tert-butyl-5-chloro-4-fluorophenyl)-3-methylbutan-1-amine
CID 90210361
4-(4-fluorophenyl)-3-methylbutan-1-amine
CID 79003663
4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine
CID 116924857
4-(4-fluoro-3-methylphenyl)-3-methylbutan-1-amine
CID 83931066
4-[4-(3-fluorophenyl)phenyl]-3-methylbutan-1-amine
CID 82542782
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
4-(2,3-dichlorophenyl)-3-methylbutan-1-amine
CID 83924705
3-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylpropan-1-amine
CID 83904412
4-(4-tert-butyl-2,6-dimethylphenyl)-3-methylbutan-1-amine
CID 116924866
1,2-difluoro-4-(2-methylpentyl)benzene
CID 143267689
1-(3-chloro-5-fluoro-4-methylphenyl)propan-2-amine
CID 117290522
4-(3-methoxyphenyl)-3-methylbutan-1-amine
CID 79002230

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine?
The IUPAC name of 4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine (CID 146212639) is 4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine?
The canonical SMILES for 4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine is CC(CCN)Cc1cc(F)c(Cl)c(C(C)C)c1.
What is the InChIKey of 4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine?
The InChIKey is CCOFGLKOSWQGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-9(2)12-7-11(6-10(3)4-5-17)8-13(16)14(12)15/h7-10H,4-6,17H2,1-3H3.
What are the key properties of 4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine?
4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 146212639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).