3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine

C14H21ClFN — CID 81023002

IUPAC3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)c1ccc(Cl)cc1F
InChIInChI=1S/C14H21ClFN/c1-4-8-17-9-7-14(2,3)12-6-5-11(15)10-13(12)16/h5-6,10,17H,4,7-9H2,1-3H3
InChIKeyZPYDZFDUEWEXQI-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.15
Rot. Bonds6

About 3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine

3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine (PubChem CID 81023002) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine
PubChem CID81023002
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)c1ccc(Cl)cc1F
InChIInChI=1S/C14H21ClFN/c1-4-8-17-9-7-14(2,3)12-6-5-11(15)10-13(12)16/h5-6,10,17H,4,7-9H2,1-3H3
InChIKeyZPYDZFDUEWEXQI-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine
CID 81023609
3-(2,6-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023147
3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine
CID 105350472
3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine
CID 79830855
N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
CID 81021760
3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023408
2,4-difluoro-1-(2-methylpentan-2-yl)benzene
CID 126704363
3-[2,4-di(propan-2-yl)phenyl]-3-methyl-N-propylbutan-1-amine
CID 79836887
3-(2-fluoro-3-methoxyphenyl)-3-methyl-N-propylbutan-1-amine
CID 82811080
4-chloro-2-fluoro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716073
2,4-difluoro-1-(2-methylhexan-2-yl)benzene
CID 166973409
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 107290177

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine (CID 81023002) is 3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine is CCCNCCC(C)(C)c1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine?
The InChIKey is ZPYDZFDUEWEXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-4-8-17-9-7-14(2,3)12-6-5-11(15)10-13(12)16/h5-6,10,17H,4,7-9H2,1-3H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine?
3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 81023002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).