N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline

C17H26ClFN2 — CID 107364461

IUPACN-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline
SMILESCC1(C)CC(C)(C)CC(CN)(Nc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C17H26ClFN2/c1-15(2)8-16(3,4)10-17(9-15,11-20)21-14-6-12(18)5-13(19)7-14/h5-7,21H,8-11,20H2,1-4H3
InChIKeyPNRPPSZDXCGPSF-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.82
Rot. Bonds3

About N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline

N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline (PubChem CID 107364461) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline
PubChem CID107364461
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC NameN-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline
SMILESCC1(C)CC(C)(C)CC(CN)(Nc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C17H26ClFN2/c1-15(2)8-16(3,4)10-17(9-15,11-20)21-14-6-12(18)5-13(19)7-14/h5-7,21H,8-11,20H2,1-4H3
InChIKeyPNRPPSZDXCGPSF-UHFFFAOYSA-N
XLogP4.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline?
The IUPAC name of N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline (CID 107364461) is N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline.
What is the SMILES notation for N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline?
The canonical SMILES for N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline is CC1(C)CC(C)(C)CC(CN)(Nc2cc(F)cc(Cl)c2)C1.
What is the InChIKey of N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline?
The InChIKey is PNRPPSZDXCGPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-15(2)8-16(3,4)10-17(9-15,11-20)21-14-6-12(18)5-13(19)7-14/h5-7,21H,8-11,20H2,1-4H3.
What are the key properties of N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline?
N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline has a molecular weight of 312.86 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline is sourced from PubChem (CID 107364461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).