5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine

C14H21ClFN3 — CID 103552727

IUPAC5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
SMILESCN(c1c(N)cc(N)c(Cl)c1F)C1CCCCCC1
InChIInChI=1S/C14H21ClFN3/c1-19(9-6-4-2-3-5-7-9)14-11(18)8-10(17)12(15)13(14)16/h8-9H,2-7,17-18H2,1H3
InChIKeyDWIIQPJYEBSORQ-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.80
Rot. Bonds2

About 5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine

5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine (PubChem CID 103552727) has the molecular formula C14H21ClFN3 and a molecular weight of 285.79 g/mol. Its IUPAC name is 5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
PubChem CID103552727
Molecular FormulaC14H21ClFN3
Molecular Weight285.79 g/mol
Exact Mass285.14
IUPAC Name5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
SMILESCN(c1c(N)cc(N)c(Cl)c1F)C1CCCCCC1
InChIInChI=1S/C14H21ClFN3/c1-19(9-6-4-2-3-5-7-9)14-11(18)8-10(17)12(15)13(14)16/h8-9H,2-7,17-18H2,1H3
InChIKeyDWIIQPJYEBSORQ-UHFFFAOYSA-N
XLogP3.80
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-ethyl-5-fluorobenzene-1,2-diamine
CID 59177249
5-Chloro-4-fluoro-2-(4-methylpiperazin-1-yl)aniline
CID 66079118
4-chloro-N2-cyclopropyl-5-fluoro-N2-methyl-benzene-1,2-diamine
CID 67320692
5-Chloro-2-methylamino-4-(3-(trifluoromethyl)piperidin-1-yl)aniline
CID 67957692
4-Chloro-2-methylamino-5-(4-trifluoromethyl-piperidin-1-yl)aniline
CID 67957790
5-Chloro-2-methylamino-4-(4-fluoropiperidin-1-yl)-aniline
CID 67957985
4-Chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine dihydrochloride
CID 67958019
4-Chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine
CID 67958020
5-Chloro-2-methylamino-4-(4-trifluoromethyl-piperidin-1-yl)aniline
CID 67958171
3,5-Dichloro-4-(4,4-difluoropiperidin-1-yl)benzene-1,2-diamine
CID 153360369
3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine
CID 153360486
4-chloro-3-fluoro-2-N,2-N-bis(prop-2-enyl)benzene-1,2-diamine
CID 156465646

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine (CID 103552727) is 5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine is CN(c1c(N)cc(N)c(Cl)c1F)C1CCCCCC1.
What is the InChIKey of 5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is DWIIQPJYEBSORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3/c1-19(9-6-4-2-3-5-7-9)14-11(18)8-10(17)12(15)13(14)16/h8-9H,2-7,17-18H2,1H3.
What are the key properties of 5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine?
5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 285.79 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 103552727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).