4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine

C15H23BrFN — CID 81022999

IUPAC4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFN/c1-4-8-18-9-7-15(2,3)11-12-5-6-14(17)13(16)10-12/h5-6,10,18H,4,7-9,11H2,1-3H3
InChIKeyGNNOVVSICHBRFT-UHFFFAOYSA-N
MW316.26 g/mol
LogP4.55
Rot. Bonds7

About 4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine

4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine (PubChem CID 81022999) has the molecular formula C15H23BrFN and a molecular weight of 316.26 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine
PubChem CID81022999
Molecular FormulaC15H23BrFN
Molecular Weight316.26 g/mol
Exact Mass315.10
IUPAC Name4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFN/c1-4-8-18-9-7-15(2,3)11-12-5-6-14(17)13(16)10-12/h5-6,10,18H,4,7-9,11H2,1-3H3
InChIKeyGNNOVVSICHBRFT-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 54.55
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

5-(3-bromo-4-fluorophenyl)-N-propylpent-3-en-1-amine
CID 79593419
3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
CID 130631347
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103698815
N-[[1-[(3-bromo-4-fluorophenyl)methyl]cyclopropyl]methyl]propan-1-amine
CID 66024671
3-bromo-4-fluoro-N-propylaniline
CID 104776158
3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 103041034
2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 62723478
2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 55197357
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine
CID 63523291
3-(3-bromo-4-fluorophenyl)-2-cyclopropyl-N-ethyl-2-methylpropan-1-amine
CID 83148247
4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 103042327
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine (CID 81022999) is 4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine is CCCNCCC(C)(C)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is GNNOVVSICHBRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN/c1-4-8-18-9-7-15(2,3)11-12-5-6-14(17)13(16)10-12/h5-6,10,18H,4,7-9,11H2,1-3H3.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine?
4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 316.26 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 81022999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).