1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine

C14H21ClFN3 — CID 67629606

IUPAC1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine
SMILESCNCC1(Nc2ccc(F)c(Cl)c2)CCCC(N)C1
InChIInChI=1S/C14H21ClFN3/c1-18-9-14(6-2-3-10(17)8-14)19-11-4-5-13(16)12(15)7-11/h4-5,7,10,18-19H,2-3,6,8-9,17H2,1H3
InChIKeyYEIVJBGNPADFGX-UHFFFAOYSA-N
MW285.79 g/mol
LogP2.75
Rot. Bonds4

About 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine

1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine (PubChem CID 67629606) has the molecular formula C14H21ClFN3 and a molecular weight of 285.79 g/mol. Its IUPAC name is 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine
PubChem CID67629606
Molecular FormulaC14H21ClFN3
Molecular Weight285.79 g/mol
Exact Mass285.14
IUPAC Name1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine
SMILESCNCC1(Nc2ccc(F)c(Cl)c2)CCCC(N)C1
InChIInChI=1S/C14H21ClFN3/c1-18-9-14(6-2-3-10(17)8-14)19-11-4-5-13(16)12(15)7-11/h4-5,7,10,18-19H,2-3,6,8-9,17H2,1H3
InChIKeyYEIVJBGNPADFGX-UHFFFAOYSA-N
XLogP2.75
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine (CID 67629606) is 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine is CNCC1(Nc2ccc(F)c(Cl)c2)CCCC(N)C1.
What is the InChIKey of 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine?
The InChIKey is YEIVJBGNPADFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3/c1-18-9-14(6-2-3-10(17)8-14)19-11-4-5-13(16)12(15)7-11/h4-5,7,10,18-19H,2-3,6,8-9,17H2,1H3.
What are the key properties of 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine?
1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine has a molecular weight of 285.79 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 67629606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).