2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine

C11H16ClFN2 — CID 115137933

IUPAC2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)Nc1cc(Cl)ccc1F
InChIInChI=1S/C11H16ClFN2/c1-7(2)11(6-14)15-10-5-8(12)3-4-9(10)13/h3-5,7,11,15H,6,14H2,1-2H3
InChIKeyWKAFHNOBIHOLDP-UHFFFAOYSA-N
MW230.71 g/mol
LogP2.87
Rot. Bonds4

About 2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine

2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine (PubChem CID 115137933) has the molecular formula C11H16ClFN2 and a molecular weight of 230.71 g/mol. Its IUPAC name is 2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine
PubChem CID115137933
Molecular FormulaC11H16ClFN2
Molecular Weight230.71 g/mol
Exact Mass230.10
IUPAC Name2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)Nc1cc(Cl)ccc1F
InChIInChI=1S/C11H16ClFN2/c1-7(2)11(6-14)15-10-5-8(12)3-4-9(10)13/h3-5,7,11,15H,6,14H2,1-2H3
InChIKeyWKAFHNOBIHOLDP-UHFFFAOYSA-N
XLogP2.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-(3,4-difluorophenyl)-3-methylbutane-1,2-diamine
CID 115137890
2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine
CID 115137867
2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine
CID 104776446
5-chloro-N-[1-(4-chlorophenyl)ethyl]-2-fluoroaniline
CID 43381921
2-[2-(aminomethyl)-4-chloroanilino]-3-methylbutan-1-ol
CID 79254831
3-(5-chloro-2-fluoroanilino)-2-methylbutan-2-ol
CID 65333189
2-[(1-amino-3-methylbutan-2-yl)amino]phenol
CID 105448271
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901
5-chloro-2-fluoro-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43775999
3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine
CID 115134471
2-N-(2,4-dichlorophenyl)propane-1,2-diamine
CID 103387065
5-chloro-2-fluoro-N-(1-phenylpropyl)aniline
CID 43381923

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine?
The IUPAC name of 2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine (CID 115137933) is 2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine is CC(C)C(CN)Nc1cc(Cl)ccc1F.
What is the InChIKey of 2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine?
The InChIKey is WKAFHNOBIHOLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2/c1-7(2)11(6-14)15-10-5-8(12)3-4-9(10)13/h3-5,7,11,15H,6,14H2,1-2H3.
What are the key properties of 2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine?
2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine has a molecular weight of 230.71 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 115137933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).