3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline

C12H17ClFN — CID 43119238

IUPAC3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline
SMILESCC(C)CC(C)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-8(2)6-9(3)15-10-4-5-12(14)11(13)7-10/h4-5,7-9,15H,6H2,1-3H3
InChIKeyAWMWRGUPVWVDRY-UHFFFAOYSA-N
MW229.73 g/mol
LogP4.33
Rot. Bonds4

About 3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline

3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline (PubChem CID 43119238) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline
PubChem CID43119238
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline
SMILESCC(C)CC(C)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-8(2)6-9(3)15-10-4-5-12(14)11(13)7-10/h4-5,7-9,15H,6H2,1-3H3
InChIKeyAWMWRGUPVWVDRY-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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

3-(3-chloro-4-fluoroanilino)butanenitrile
CID 78956352
2-chloro-1-N,1-N-dimethyl-4-N-(4-methylpentan-2-yl)benzene-1,4-diamine
CID 63450957
3-fluoro-4-methyl-N-(4-methylpentan-2-yl)aniline
CID 43098407
3-(3-chloro-4-fluoroanilino)butanethioamide
CID 82086360
3-chloro-4-fluoro-N-octan-2-ylaniline
CID 43130117
3-chloro-N-(4-methylpentan-2-yl)aniline
CID 43111106
1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine
CID 63094690
2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 115485152
N-(3-chloro-4-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54809625
N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54809601
3-chloro-N-[1-(4-chlorophenyl)propyl]-4-fluoroaniline
CID 43119213
4-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
CID 106750392

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline?
The IUPAC name of 3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline (CID 43119238) is 3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline is CC(C)CC(C)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline?
The InChIKey is AWMWRGUPVWVDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-8(2)6-9(3)15-10-4-5-12(14)11(13)7-10/h4-5,7-9,15H,6H2,1-3H3.
What are the key properties of 3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline?
3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline has a molecular weight of 229.73 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline is sourced from PubChem (CID 43119238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).