2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline

C23H25F2N — CID 167218017

IUPAC2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
SMILESCCCC1CCC(C#Cc2ccc(-c3cc(F)c(N)c(F)c3)cc2)CC1
InChIInChI=1S/C23H25F2N/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)20-14-21(24)23(26)22(25)15-20/h10-17H,2-7,26H2,1H3
InChIKeySKMDWCKDNDIIMN-UHFFFAOYSA-N
MW353.46 g/mol
LogP6.17
Rot. Bonds3

About 2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline

2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline (PubChem CID 167218017) has the molecular formula C23H25F2N and a molecular weight of 353.46 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
PubChem CID167218017
Molecular FormulaC23H25F2N
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
SMILESCCCC1CCC(C#Cc2ccc(-c3cc(F)c(N)c(F)c3)cc2)CC1
InChIInChI=1S/C23H25F2N/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)20-14-21(24)23(26)22(25)15-20/h10-17H,2-7,26H2,1H3
InChIKeySKMDWCKDNDIIMN-UHFFFAOYSA-N
XLogP6.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 70383381
2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19386309
pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376296
4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 19386421
2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]-1-propylbenzene
CID 19984826
1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386448
1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 142641536
1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 70382319
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028
1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 139750856
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline?
The IUPAC name of 2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline (CID 167218017) is 2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline.
What is the SMILES notation for 2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline?
The canonical SMILES for 2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline is CCCC1CCC(C#Cc2ccc(-c3cc(F)c(N)c(F)c3)cc2)CC1.
What is the InChIKey of 2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline?
The InChIKey is SKMDWCKDNDIIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)20-14-21(24)23(26)22(25)15-20/h10-17H,2-7,26H2,1H3.
What are the key properties of 2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline?
2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline has a molecular weight of 353.46 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline is sourced from PubChem (CID 167218017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).