3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine

C11H14ClF3N2 — CID 104834782

IUPAC3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCCCCC(F)(F)F
InChIInChI=1S/C11H14ClF3N2/c12-8-4-3-5-9(10(8)16)17-7-2-1-6-11(13,14)15/h3-5,17H,1-2,6-7,16H2
InChIKeyCGMHGOCJPAHUKF-UHFFFAOYSA-N
MW266.69 g/mol
LogP4.07
Rot. Bonds5

About 3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine

3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine (PubChem CID 104834782) has the molecular formula C11H14ClF3N2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine
PubChem CID104834782
Molecular FormulaC11H14ClF3N2
Molecular Weight266.69 g/mol
Exact Mass266.08
IUPAC Name3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCCCCC(F)(F)F
InChIInChI=1S/C11H14ClF3N2/c12-8-4-3-5-9(10(8)16)17-7-2-1-6-11(13,14)15/h3-5,17H,1-2,6-7,16H2
InChIKeyCGMHGOCJPAHUKF-UHFFFAOYSA-N
XLogP4.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4,4,4-trifluorobutyl)aniline
CID 115513479
4-(2-amino-3-chloroanilino)butan-1-ol
CID 106840311
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723
3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
5-(2-amino-3-chloroanilino)pentanamide
CID 106234126
3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 104834578
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204
1-N-tert-butyl-3-chlorobenzene-1,2-diamine
CID 68721117
3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine
CID 113458621
1-(2-amino-3-chloroanilino)-2-methylpropan-2-ol
CID 104834636
2-chloro-N-[2-(3,3,3-trifluoropropoxy)ethyl]aniline
CID 82959152
3-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine
CID 104540631

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine (CID 104834782) is 3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine is Nc1c(Cl)cccc1NCCCCC(F)(F)F.
What is the InChIKey of 3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine?
The InChIKey is CGMHGOCJPAHUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2/c12-8-4-3-5-9(10(8)16)17-7-2-1-6-11(13,14)15/h3-5,17H,1-2,6-7,16H2.
What are the key properties of 3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine?
3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine has a molecular weight of 266.69 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine is sourced from PubChem (CID 104834782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).