N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline

C14H20ClFN2O — CID 107527789

IUPACN-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline
SMILESCOC1CCCC(CN)(Nc2cc(F)ccc2Cl)C1
InChIInChI=1S/C14H20ClFN2O/c1-19-11-3-2-6-14(8-11,9-17)18-13-7-10(16)4-5-12(13)15/h4-5,7,11,18H,2-3,6,8-9,17H2,1H3
InChIKeyZBKNNVTWVVOLAO-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.18
Rot. Bonds4

About N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline

N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline (PubChem CID 107527789) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline
PubChem CID107527789
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC NameN-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline
SMILESCOC1CCCC(CN)(Nc2cc(F)ccc2Cl)C1
InChIInChI=1S/C14H20ClFN2O/c1-19-11-3-2-6-14(8-11,9-17)18-13-7-10(16)4-5-12(13)15/h4-5,7,11,18H,2-3,6,8-9,17H2,1H3
InChIKeyZBKNNVTWVVOLAO-UHFFFAOYSA-N
XLogP3.18
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline
CID 163812152
5-chloro-2-fluoro-N-(3-methoxycyclohexyl)aniline
CID 64091561
2-chloro-N-(3-methoxycyclohexyl)-4-(trifluoromethyl)aniline
CID 64091583
2-chloro-N-(3-methoxycyclohexyl)-5-(trifluoromethyl)aniline
CID 64092342
2-chloro-N-(3-methoxycyclohexyl)-6-(trifluoromethyl)aniline
CID 64092552
3-chloro-2-fluoro-N-(3-methoxycyclohexyl)aniline
CID 64092750
4-chloro-3-fluoro-N-(3-methoxycyclohexyl)aniline
CID 64092961
4-chloro-2-fluoro-N-(3-methoxycyclohexyl)aniline
CID 64093163
2-chloro-4-fluoro-N-(3-methoxycyclohexyl)aniline
CID 64093551
N-(2-chloro-4-fluorophenyl)-2-ethyl-2-methyloxan-4-amine
CID 64099207
N-(2-chloro-4-fluorophenyl)-2,2-dimethyloxan-4-amine
CID 64099404
N-(2-chloro-4-fluorophenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79897739

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline?
The IUPAC name of N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline (CID 107527789) is N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline.
What is the SMILES notation for N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline?
The canonical SMILES for N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline is COC1CCCC(CN)(Nc2cc(F)ccc2Cl)C1.
What is the InChIKey of N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline?
The InChIKey is ZBKNNVTWVVOLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c1-19-11-3-2-6-14(8-11,9-17)18-13-7-10(16)4-5-12(13)15/h4-5,7,11,18H,2-3,6,8-9,17H2,1H3.
What are the key properties of N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline?
N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline has a molecular weight of 286.78 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-3-methoxycyclohexyl]-2-chloro-5-fluoroaniline is sourced from PubChem (CID 107527789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).