1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol

C15H21ClFNO — CID 103041935

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol
SMILESCCNC1CCC(O)(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H21ClFNO/c1-2-18-12-5-7-15(19,8-6-12)10-11-3-4-14(17)13(16)9-11/h3-4,9,12,18-19H,2,5-8,10H2,1H3
InChIKeyYJWHPSSTINOMMI-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.30
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol

1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol (PubChem CID 103041935) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol
PubChem CID103041935
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol
SMILESCCNC1CCC(O)(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H21ClFNO/c1-2-18-12-5-7-15(19,8-6-12)10-11-3-4-14(17)13(16)9-11/h3-4,9,12,18-19H,2,5-8,10H2,1H3
InChIKeyYJWHPSSTINOMMI-UHFFFAOYSA-N
XLogP3.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol (CID 103041935) is 1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol is CCNC1CCC(O)(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol?
The InChIKey is YJWHPSSTINOMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-2-18-12-5-7-15(19,8-6-12)10-11-3-4-14(17)13(16)9-11/h3-4,9,12,18-19H,2,5-8,10H2,1H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol?
1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol has a molecular weight of 285.79 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol is sourced from PubChem (CID 103041935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).