1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine

C13H20ClFN2 — CID 116934564

IUPAC1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine
SMILESCc1cc(Cl)c(C(N)C(C)(C)CCN)cc1F
InChIInChI=1S/C13H20ClFN2/c1-8-6-10(14)9(7-11(8)15)12(17)13(2,3)4-5-16/h6-7,12H,4-5,16-17H2,1-3H3
InChIKeyFINXANMCPSXQOO-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.16
Rot. Bonds4

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

1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine (PubChem CID 116934564) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine
PubChem CID116934564
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC Name1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine
SMILESCc1cc(Cl)c(C(N)C(C)(C)CCN)cc1F
InChIInChI=1S/C13H20ClFN2/c1-8-6-10(14)9(7-11(8)15)12(17)13(2,3)4-5-16/h6-7,12H,4-5,16-17H2,1-3H3
InChIKeyFINXANMCPSXQOO-UHFFFAOYSA-N
XLogP3.16
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine
CID 116934508
1-(2-chloro-5-fluoro-4-methylphenyl)-2-methylsulfanylethanamine
CID 116830356
1-amino-1-(2-chloro-5-fluoro-4-methylphenyl)propan-2-ol
CID 116859639
3-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanamide
CID 116850996
N'-(2-chloro-5-fluoro-4-methylphenyl)methanediamine
CID 115225495
1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine
CID 103852510
(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol
CID 116909507
2-amino-2-(2-chloro-5-fluoro-4-methylphenyl)-N'-methylacetohydrazide
CID 116849471
4-amino-1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutan-1-one
CID 116916425
2-N-(2-chloro-5-fluoro-4-methylphenyl)-2-methylpropane-1,2-diamine
CID 115131719
2-(2-chloro-5-fluoro-4-methylphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853588
3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid
CID 116942886

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine?
The IUPAC name of 1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine (CID 116934564) is 1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine.
What is the SMILES notation for 1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine?
The canonical SMILES for 1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine is Cc1cc(Cl)c(C(N)C(C)(C)CCN)cc1F.
What is the InChIKey of 1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine?
The InChIKey is FINXANMCPSXQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-8-6-10(14)9(7-11(8)15)12(17)13(2,3)4-5-16/h6-7,12H,4-5,16-17H2,1-3H3.
What are the key properties of 1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine?
1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine has a molecular weight of 258.77 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 116934564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).