N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine

C22H29ClFN — CID 90713125

IUPACN-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine
SMILESC=CC1CCC(C2CCC(c3ccc(/N=C/C)c(Cl)c3F)CC2)CC1
InChIInChI=1S/C22H29ClFN/c1-3-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(25-4-2)21(23)22(19)24/h3-4,13-18H,1,5-12H2,2H3/b25-4+
InChIKeySFTNAZKRDHGHNS-PFKHKWDZSA-N
MW361.93 g/mol
LogP7.47
Rot. Bonds4

About N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine

N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine (PubChem CID 90713125) has the molecular formula C22H29ClFN and a molecular weight of 361.93 g/mol. Its IUPAC name is N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine.

Molecular Properties

Compound NameN-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine
PubChem CID90713125
Molecular FormulaC22H29ClFN
Molecular Weight361.93 g/mol
Exact Mass361.20
IUPAC NameN-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine
SMILESC=CC1CCC(C2CCC(c3ccc(/N=C/C)c(Cl)c3F)CC2)CC1
InChIInChI=1S/C22H29ClFN/c1-3-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(25-4-2)21(23)22(19)24/h3-4,13-18H,1,5-12H2,2H3/b25-4+
InChIKeySFTNAZKRDHGHNS-PFKHKWDZSA-N
XLogP7.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.93
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine?
The IUPAC name of N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine (CID 90713125) is N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine.
What is the SMILES notation for N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine?
The canonical SMILES for N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine is C=CC1CCC(C2CCC(c3ccc(/N=C/C)c(Cl)c3F)CC2)CC1.
What is the InChIKey of N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine?
The InChIKey is SFTNAZKRDHGHNS-PFKHKWDZSA-N. The full InChI is InChI=1S/C22H29ClFN/c1-3-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(25-4-2)21(23)22(19)24/h3-4,13-18H,1,5-12H2,2H3/b25-4+.
What are the key properties of N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine?
N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine has a molecular weight of 361.93 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]ethanimine is sourced from PubChem (CID 90713125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).