1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine

C11H16ClFN2 — CID 116934210

IUPAC1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine
SMILESCC(CN)CC(N)c1cc(Cl)ccc1F
InChIInChI=1S/C11H16ClFN2/c1-7(6-14)4-11(15)9-5-8(12)2-3-10(9)13/h2-3,5,7,11H,4,6,14-15H2,1H3
InChIKeyVSSWWGWTPXFACW-UHFFFAOYSA-N
MW230.71 g/mol
LogP2.46
Rot. Bonds4

About 1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine

1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine (PubChem CID 116934210) has the molecular formula C11H16ClFN2 and a molecular weight of 230.71 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine
PubChem CID116934210
Molecular FormulaC11H16ClFN2
Molecular Weight230.71 g/mol
Exact Mass230.10
IUPAC Name1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine
SMILESCC(CN)CC(N)c1cc(Cl)ccc1F
InChIInChI=1S/C11H16ClFN2/c1-7(6-14)4-11(15)9-5-8(12)2-3-10(9)13/h2-3,5,7,11H,4,6,14-15H2,1H3
InChIKeyVSSWWGWTPXFACW-UHFFFAOYSA-N
XLogP2.46
TPSA52.04 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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(5-chloro-2-fluorophenyl)-3,3-difluoropropan-1-amine
CID 131514885
1-(5-chloro-2-fluorophenyl)butane-1,4-diamine
CID 116933749
1-(5-chloro-2-fluorophenyl)-2-methylsulfanylethanamine
CID 116830315
(1R)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171202089
1-(2-fluoro-5-methylphenyl)-3,5-dimethylhexan-1-amine
CID 114201084
(1R)-1-(5-chloro-2-fluorophenyl)hexan-1-amine
CID 171202085
(5-chloro-2-fluorophenyl)-(4-propan-2-ylphenyl)methanamine
CID 43625242
1-(2-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine
CID 83988506
1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(1R)-1-(4-chloro-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171222464
1-(5-chloro-2-piperidin-1-ylphenyl)-3-methylbutan-1-amine
CID 58625280
1-(5-chloro-2-fluorophenyl)-2-(2,5-dichlorophenyl)ethanamine
CID 114885921

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine (CID 116934210) is 1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine is CC(CN)CC(N)c1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine?
The InChIKey is VSSWWGWTPXFACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2/c1-7(6-14)4-11(15)9-5-8(12)2-3-10(9)13/h2-3,5,7,11H,4,6,14-15H2,1H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine?
1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine has a molecular weight of 230.71 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine is sourced from PubChem (CID 116934210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).