N-(2,3,4-trifluorophenyl)cycloheptanamine

C13H16F3N — CID 29277673

IUPACN-(2,3,4-trifluorophenyl)cycloheptanamine
SMILESFc1ccc(NC2CCCCCC2)c(F)c1F
InChIInChI=1S/C13H16F3N/c14-10-7-8-11(13(16)12(10)15)17-9-5-3-1-2-4-6-9/h7-9,17H,1-6H2
InChIKeyXGVBKQMEHNNWAS-UHFFFAOYSA-N
MW243.27 g/mol
LogP4.24
Rot. Bonds2

About N-(2,3,4-trifluorophenyl)cycloheptanamine

N-(2,3,4-trifluorophenyl)cycloheptanamine (PubChem CID 29277673) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is N-(2,3,4-trifluorophenyl)cycloheptanamine.

Molecular Properties

Compound NameN-(2,3,4-trifluorophenyl)cycloheptanamine
PubChem CID29277673
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC NameN-(2,3,4-trifluorophenyl)cycloheptanamine
SMILESFc1ccc(NC2CCCCCC2)c(F)c1F
InChIInChI=1S/C13H16F3N/c14-10-7-8-11(13(16)12(10)15)17-9-5-3-1-2-4-6-9/h7-9,17H,1-6H2
InChIKeyXGVBKQMEHNNWAS-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trifluoro-N-(3-methylcyclohexyl)aniline
CID 43107214
4-tert-butyl-N-(2,3,4-trifluorophenyl)cycloheptan-1-amine
CID 65090950
2,3,4-trifluoro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447775
4-chloro-N-cyclohexyl-2-fluoroaniline
CID 43716554
4-(cycloheptylamino)-2,3-difluorobenzonitrile
CID 114017647
2,3,4-trifluoro-N-(3-methoxycyclobutyl)aniline
CID 106821253
3-bromo-N-cyclopropyl-2,4-difluoroaniline
CID 101495757
3-chloro-N-cyclohexyl-2-fluoroaniline
CID 28968819
1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea
CID 116507277
5-(cyclohexylamino)-N-(2,3,4-trifluorophenyl)pyridine-2-carboxamide
CID 109183232
2-N-cycloheptyl-1-N-(2,3,4-trifluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109139804
5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine
CID 79941681

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4-trifluorophenyl)cycloheptanamine?
The IUPAC name of N-(2,3,4-trifluorophenyl)cycloheptanamine (CID 29277673) is N-(2,3,4-trifluorophenyl)cycloheptanamine.
What is the SMILES notation for N-(2,3,4-trifluorophenyl)cycloheptanamine?
The canonical SMILES for N-(2,3,4-trifluorophenyl)cycloheptanamine is Fc1ccc(NC2CCCCCC2)c(F)c1F.
What is the InChIKey of N-(2,3,4-trifluorophenyl)cycloheptanamine?
The InChIKey is XGVBKQMEHNNWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c14-10-7-8-11(13(16)12(10)15)17-9-5-3-1-2-4-6-9/h7-9,17H,1-6H2.
What are the key properties of N-(2,3,4-trifluorophenyl)cycloheptanamine?
N-(2,3,4-trifluorophenyl)cycloheptanamine has a molecular weight of 243.27 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4-trifluorophenyl)cycloheptanamine is sourced from PubChem (CID 29277673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).