2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline

C12H17ClFN — CID 63425145

IUPAC2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline
SMILESCC(C)(C)CCNc1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFN/c1-12(2,3)6-7-15-11-5-4-9(14)8-10(11)13/h4-5,8,15H,6-7H2,1-3H3
InChIKeyBYMWPFCXWOUJSJ-UHFFFAOYSA-N
MW229.73 g/mol
LogP4.33
Rot. Bonds3

About 2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline

2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline (PubChem CID 63425145) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline
PubChem CID63425145
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline
SMILESCC(C)(C)CCNc1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFN/c1-12(2,3)6-7-15-11-5-4-9(14)8-10(11)13/h4-5,8,15H,6-7H2,1-3H3
InChIKeyBYMWPFCXWOUJSJ-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline
CID 60679968
2-chloro-N-(2-ethylsulfonylethyl)-4-fluoroaniline
CID 43807712
2-chloro-N-(2-ethoxyethyl)-4-fluoroaniline
CID 43387861
2-chloro-4-fluoro-N-(2-propoxyethyl)aniline
CID 106451563
2-chloro-N-(3-ethoxypropyl)-4-fluoroaniline
CID 65175214
N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 102616001
2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline
CID 81094478
2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline
CID 104726565
2,5-dichloro-N-(3,3-dimethylbutyl)aniline
CID 63418303
2-chloro-4-fluoro-N-methylaniline
CID 21161232
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
4-(2-chloro-4-fluoroanilino)butanoic acid
CID 18072403

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline?
The IUPAC name of 2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline (CID 63425145) is 2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline.
What is the SMILES notation for 2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline?
The canonical SMILES for 2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline is CC(C)(C)CCNc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline?
The InChIKey is BYMWPFCXWOUJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-12(2,3)6-7-15-11-5-4-9(14)8-10(11)13/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of 2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline?
2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline has a molecular weight of 229.73 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline is sourced from PubChem (CID 63425145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).