1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene

C29H33F — CID 139711152

IUPAC1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene
SMILESCCC1CCCCC1C(CCF)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H33F/c1-2-22-8-6-7-11-28(22)29(20-21-30)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-9-4-3-5-10-23/h3-5,9-10,12-19,22,28-29H,2,6-8,11,20-21H2,1H3
InChIKeyIKLHNXLUWIMKTM-UHFFFAOYSA-N
MW400.58 g/mol
LogP8.68
Rot. Bonds7

About 1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene

1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene (PubChem CID 139711152) has the molecular formula C29H33F and a molecular weight of 400.58 g/mol. Its IUPAC name is 1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene
PubChem CID139711152
Molecular FormulaC29H33F
Molecular Weight400.58 g/mol
Exact Mass400.26
IUPAC Name1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene
SMILESCCC1CCCCC1C(CCF)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H33F/c1-2-22-8-6-7-11-28(22)29(20-21-30)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-9-4-3-5-10-23/h3-5,9-10,12-19,22,28-29H,2,6-8,11,20-21H2,1H3
InChIKeyIKLHNXLUWIMKTM-UHFFFAOYSA-N
XLogP8.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[3-fluoro-1-(2-propylcyclohexyl)propyl]-4-(4-phenylphenyl)benzene
CID 139711196
5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
CID 139711149
(2R)-1-chloro-2-[1-(4-phenylphenyl)propyl]piperidine
CID 122605589
2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene
CID 139711110
2-ethoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene
CID 139711157
1,3-difluoro-5-[1-(2-pentylcyclohexyl)propyl]-2-(4-phenylphenyl)benzene
CID 139711183
1-(2-ethylcyclohexyl)-2-phenylethanamine
CID 63862721
1-[1-(2-butylcyclohexyl)propyl]-2-(4-phenylphenyl)benzene
CID 139711116
(1R)-3-fluoro-1-(4-phenylphenyl)propan-1-amine;hydrochloride
CID 171208436
3-(2-ethylcyclohexyl)-1-phenylpropan-1-amine
CID 64502784
5-[1-(2-butyl-2-fluorocyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
CID 139711127
N-ethyl-1-(2-ethylcyclohexyl)-2-phenylbutan-1-amine
CID 115862425

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene?
The IUPAC name of 1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene (CID 139711152) is 1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene.
What is the SMILES notation for 1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene?
The canonical SMILES for 1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene is CCC1CCCCC1C(CCF)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene?
The InChIKey is IKLHNXLUWIMKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F/c1-2-22-8-6-7-11-28(22)29(20-21-30)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-9-4-3-5-10-23/h3-5,9-10,12-19,22,28-29H,2,6-8,11,20-21H2,1H3.
What are the key properties of 1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene?
1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene has a molecular weight of 400.58 g/mol, XLogP of 8.68, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene is sourced from PubChem (CID 139711152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).