2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine

C10H14ClFN2 — CID 130507281

IUPAC2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine
SMILESCCC(C)Nc1c(N)ccc(Cl)c1F
InChIInChI=1S/C10H14ClFN2/c1-3-6(2)14-10-8(13)5-4-7(11)9(10)12/h4-6,14H,3,13H2,1-2H3
InChIKeyBCZFNRHKPLUWTC-UHFFFAOYSA-N
MW216.69 g/mol
LogP3.27
Rot. Bonds3

About 2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine

2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine (PubChem CID 130507281) has the molecular formula C10H14ClFN2 and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine
PubChem CID130507281
Molecular FormulaC10H14ClFN2
Molecular Weight216.69 g/mol
Exact Mass216.08
IUPAC Name2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine
SMILESCCC(C)Nc1c(N)ccc(Cl)c1F
InChIInChI=1S/C10H14ClFN2/c1-3-6(2)14-10-8(13)5-4-7(11)9(10)12/h4-6,14H,3,13H2,1-2H3
InChIKeyBCZFNRHKPLUWTC-UHFFFAOYSA-N
XLogP3.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-ethyl-3-fluoroaniline
CID 134444327
N-butan-2-yl-2,3,5,6-tetrafluoroaniline
CID 107644089
4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine
CID 130507300
2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine
CID 62533657
1-N-butan-2-yl-3-chlorobenzene-1,2-diamine
CID 104833933
3-N-butan-2-yl-4-fluorobenzene-1,3-diamine
CID 79677016
1-N-butan-2-yl-4-fluorobenzene-1,3-diamine
CID 79678033
4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 114271108
1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 114271169
3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol
CID 103553394
4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine
CID 114271133
6-N-butan-2-ylpyridine-2,3,6-triamine
CID 79822121

Frequently Asked Questions

What is the IUPAC name of 2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine (CID 130507281) is 2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine is CCC(C)Nc1c(N)ccc(Cl)c1F.
What is the InChIKey of 2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine?
The InChIKey is BCZFNRHKPLUWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClFN2/c1-3-6(2)14-10-8(13)5-4-7(11)9(10)12/h4-6,14H,3,13H2,1-2H3.
What are the key properties of 2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine?
2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine has a molecular weight of 216.69 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 130507281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).