4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine

C15H23ClFN — CID 103051801

IUPAC4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCC(C)(C)Cc1cc(Cl)ccc1F
InChIInChI=1S/C15H23ClFN/c1-11(2)18-8-7-15(3,4)10-12-9-13(16)5-6-14(12)17/h5-6,9,11,18H,7-8,10H2,1-4H3
InChIKeyMGTHXHNJYDUOMB-UHFFFAOYSA-N
MW271.81 g/mol
LogP4.44
Rot. Bonds6

About 4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine

4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine (PubChem CID 103051801) has the molecular formula C15H23ClFN and a molecular weight of 271.81 g/mol. Its IUPAC name is 4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
PubChem CID103051801
Molecular FormulaC15H23ClFN
Molecular Weight271.81 g/mol
Exact Mass271.15
IUPAC Name4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCC(C)(C)Cc1cc(Cl)ccc1F
InChIInChI=1S/C15H23ClFN/c1-11(2)18-8-7-15(3,4)10-12-9-13(16)5-6-14(12)17/h5-6,9,11,18H,7-8,10H2,1-4H3
InChIKeyMGTHXHNJYDUOMB-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(5-chloro-2-fluorophenyl)ethyl]propan-2-amine
CID 82471422
4-(3-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 102864418
4-(3-chlorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 81021801
3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 114858536
3-(5-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 103049675
N-tert-butyl-4-(4-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 114862692
3,3-dimethyl-4-(2-methylphenyl)-N-propan-2-ylbutan-1-amine
CID 81022087
5-(4-chloro-2-fluorophenyl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 114860071
N-(2,4-dichlorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54806248
2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene
CID 103051402
3-(2,5-dichlorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 79830945
N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204907

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine (CID 103051801) is 4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine is CC(C)NCCC(C)(C)Cc1cc(Cl)ccc1F.
What is the InChIKey of 4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine?
The InChIKey is MGTHXHNJYDUOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFN/c1-11(2)18-8-7-15(3,4)10-12-9-13(16)5-6-14(12)17/h5-6,9,11,18H,7-8,10H2,1-4H3.
What are the key properties of 4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine?
4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine has a molecular weight of 271.81 g/mol, XLogP of 4.44, 6 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)-3,3-dimethyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 103051801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).