1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine

C12H18ClFN2 — CID 115205164

IUPAC1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine
SMILESCC(C)(N)CCCNc1cc(Cl)ccc1F
InChIInChI=1S/C12H18ClFN2/c1-12(2,15)6-3-7-16-11-8-9(13)4-5-10(11)14/h4-5,8,16H,3,6-7,15H2,1-2H3
InChIKeyPLAWNCDLVAKHEC-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.41
Rot. Bonds5

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

1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine (PubChem CID 115205164) has the molecular formula C12H18ClFN2 and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine.

Molecular Properties

Compound Name1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine
PubChem CID115205164
Molecular FormulaC12H18ClFN2
Molecular Weight244.74 g/mol
Exact Mass244.11
IUPAC Name1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine
SMILESCC(C)(N)CCCNc1cc(Cl)ccc1F
InChIInChI=1S/C12H18ClFN2/c1-12(2,15)6-3-7-16-11-8-9(13)4-5-10(11)14/h4-5,8,16H,3,6-7,15H2,1-2H3
InChIKeyPLAWNCDLVAKHEC-UHFFFAOYSA-N
XLogP3.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-N-(3-fluoropropyl)aniline
CID 81107052
1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine
CID 115205113
5-chloro-2-fluoro-N-(4-methoxybutyl)aniline
CID 115735656
1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
CID 115200416
1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine
CID 115205186
2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
CID 112753884
3-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,3-diamine
CID 115134471
5-chloro-2-fluoro-N-(2-propan-2-yloxyethyl)aniline
CID 60680287
3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643930
ethyl 3-(5-chloro-2-fluoroanilino)propanoate
CID 43438452
3-(5-chloro-2-fluoroanilino)-2,2-dimethylpropan-1-ol
CID 81413950
5-chloro-N-(3-fluoropropyl)-2-methoxyaniline
CID 81106313

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine?
The IUPAC name of 1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine (CID 115205164) is 1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine.
What is the SMILES notation for 1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine?
The canonical SMILES for 1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine is CC(C)(N)CCCNc1cc(Cl)ccc1F.
What is the InChIKey of 1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine?
The InChIKey is PLAWNCDLVAKHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2/c1-12(2,15)6-3-7-16-11-8-9(13)4-5-10(11)14/h4-5,8,16H,3,6-7,15H2,1-2H3.
What are the key properties of 1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine?
1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine has a molecular weight of 244.74 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine is sourced from PubChem (CID 115205164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).