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

C11H16ClFN2 — CID 115134471

IUPAC3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)Nc1cc(Cl)ccc1F
InChIInChI=1S/C11H16ClFN2/c1-11(2,5-6-14)15-10-7-8(12)3-4-9(10)13/h3-4,7,15H,5-6,14H2,1-2H3
InChIKeyJNEZPHZWSDRAIH-UHFFFAOYSA-N
MW230.71 g/mol
LogP3.02
Rot. Bonds4

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

3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine (PubChem CID 115134471) has the molecular formula C11H16ClFN2 and a molecular weight of 230.71 g/mol. Its IUPAC name is 3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine
PubChem CID115134471
Molecular FormulaC11H16ClFN2
Molecular Weight230.71 g/mol
Exact Mass230.10
IUPAC Name3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)Nc1cc(Cl)ccc1F
InChIInChI=1S/C11H16ClFN2/c1-11(2,5-6-14)15-10-7-8(12)3-4-9(10)13/h3-4,7,15H,5-6,14H2,1-2H3
InChIKeyJNEZPHZWSDRAIH-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine
CID 115205164
5-chloro-2-fluoro-N-(3-fluoropropyl)aniline
CID 81107052
3-(5-chloro-2-fluoroanilino)-2,2-dimethylpropan-1-ol
CID 81413950
2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine
CID 115137933
1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine
CID 116934508
3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134949
3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643930
5-chloro-2-fluoro-N-(2-methylpentyl)aniline
CID 43438253
2-N-(2-chloro-5-fluoro-4-methylphenyl)-2-methylpropane-1,2-diamine
CID 115131719
5-chloro-2-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43438391
N-(5-chloro-2-fluorophenyl)hydroxylamine
CID 156796645
3-(5-chloro-2-fluoroanilino)-2-methylbutan-2-ol
CID 65333189

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine (CID 115134471) is 3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine is CC(C)(CCN)Nc1cc(Cl)ccc1F.
What is the InChIKey of 3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine?
The InChIKey is JNEZPHZWSDRAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2/c1-11(2,5-6-14)15-10-7-8(12)3-4-9(10)13/h3-4,7,15H,5-6,14H2,1-2H3.
What are the key properties of 3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine?
3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine has a molecular weight of 230.71 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115134471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).