N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline

C13H15F5N2 — CID 106128205

IUPACN-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline
SMILESNC1CCCC(CNc2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C13H15F5N2/c14-8-9(15)11(17)13(12(18)10(8)16)20-5-6-2-1-3-7(19)4-6/h6-7,20H,1-5,19H2
InChIKeyGWTSWNRXHHFONS-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.31
Rot. Bonds3

About N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline

N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline (PubChem CID 106128205) has the molecular formula C13H15F5N2 and a molecular weight of 294.27 g/mol. Its IUPAC name is N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline
PubChem CID106128205
Molecular FormulaC13H15F5N2
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC NameN-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline
SMILESNC1CCCC(CNc2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C13H15F5N2/c14-8-9(15)11(17)13(12(18)10(8)16)20-5-6-2-1-3-7(19)4-6/h6-7,20H,1-5,19H2
InChIKeyGWTSWNRXHHFONS-UHFFFAOYSA-N
XLogP3.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol
CID 106129529
N-[(2-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 64929068
N-[(3-aminocyclohexyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine
CID 106127963
2,3,4,5,6-pentafluoro-N-(pyrrolidin-3-ylmethyl)aniline
CID 80563716
3-[(4-amino-2,6-difluoroanilino)methyl]cyclohexan-1-ol
CID 106119943
N-[(3-aminocyclohexyl)methyl]-2,3-difluorobenzamide
CID 106123375
N-[(3-aminocyclohexyl)methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 106128015
N-[(3-aminocyclohexyl)methyl]-2,4,6-trifluorobenzamide
CID 106123128
N-[(3-aminocyclohexyl)methyl]-4-ethylsulfonylaniline
CID 106128111
N-[(3-aminocyclopentyl)methyl]-2,4,5-trifluoroaniline
CID 69483775
N-[(3-aminocyclohexyl)methyl]thieno[3,2-c]pyridin-4-amine
CID 106128217
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]cyclohexan-1-amine
CID 79350836

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline (CID 106128205) is N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline is NC1CCCC(CNc2c(F)c(F)c(F)c(F)c2F)C1.
What is the InChIKey of N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline?
The InChIKey is GWTSWNRXHHFONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N2/c14-8-9(15)11(17)13(12(18)10(8)16)20-5-6-2-1-3-7(19)4-6/h6-7,20H,1-5,19H2.
What are the key properties of N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline?
N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 294.27 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 106128205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).