1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine

C12H18ClFN2 — CID 116934508

IUPAC1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine
SMILESCC(C)(CCN)C(N)c1cc(Cl)ccc1F
InChIInChI=1S/C12H18ClFN2/c1-12(2,5-6-15)11(16)9-7-8(13)3-4-10(9)14/h3-4,7,11H,5-6,15-16H2,1-2H3
InChIKeyMZQHDRLUAFLLHO-UHFFFAOYSA-N
MW244.74 g/mol
LogP2.85
Rot. Bonds4

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

1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine (PubChem CID 116934508) has the molecular formula C12H18ClFN2 and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine
PubChem CID116934508
Molecular FormulaC12H18ClFN2
Molecular Weight244.74 g/mol
Exact Mass244.11
IUPAC Name1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine
SMILESCC(C)(CCN)C(N)c1cc(Cl)ccc1F
InChIInChI=1S/C12H18ClFN2/c1-12(2,5-6-15)11(16)9-7-8(13)3-4-10(9)14/h3-4,7,11H,5-6,15-16H2,1-2H3
InChIKeyMZQHDRLUAFLLHO-UHFFFAOYSA-N
XLogP2.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074
(1R)-1-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130700654
1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine
CID 116934564
1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine
CID 105022655
1-(5-chloro-2-fluorophenyl)-2-methylsulfanylethanamine
CID 116830315
(1R)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171202089
(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 171251102
1-(5-chloro-2-fluorophenyl)butane-1,4-diamine
CID 116933749
1-(2-fluorophenyl)-2,2-dimethylpropane-1,3-diamine
CID 116933473
1-(5-chloro-2-fluorophenyl)-3-methylbutane-1,4-diamine
CID 116934210
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
(3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171242892

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine (CID 116934508) is 1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine is CC(C)(CCN)C(N)c1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine?
The InChIKey is MZQHDRLUAFLLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2/c1-12(2,5-6-15)11(16)9-7-8(13)3-4-10(9)14/h3-4,7,11H,5-6,15-16H2,1-2H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine?
1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine has a molecular weight of 244.74 g/mol, XLogP of 2.85, 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)-2,2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 116934508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).