cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol

C16H23ClFNO — CID 53343287

IUPACcis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)C[C@H](O)C[C@](C)(CNc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C16H23ClFNO/c1-15(2)7-14(20)8-16(3,9-15)10-19-13-5-11(17)4-12(18)6-13/h4-6,14,19-20H,7-10H2,1-3H3/t14-,16-/m0/s1
InChIKeyVEOIGKXRVUODAQ-HOCLYGCPSA-N
MW299.82 g/mol
LogP4.47
Rot. Bonds3

About cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol

cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol (PubChem CID 53343287) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
PubChem CID53343287
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC Namecis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)C[C@H](O)C[C@](C)(CNc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C16H23ClFNO/c1-15(2)7-14(20)8-16(3,9-15)10-19-13-5-11(17)4-12(18)6-13/h4-6,14,19-20H,7-10H2,1-3H3/t14-,16-/m0/s1
InChIKeyVEOIGKXRVUODAQ-HOCLYGCPSA-N
XLogP4.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol (CID 53343287) is cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol is CC1(C)C[C@H](O)C[C@](C)(CNc2cc(F)cc(Cl)c2)C1.
What is the InChIKey of cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol?
The InChIKey is VEOIGKXRVUODAQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-15(2)7-14(20)8-16(3,9-15)10-19-13-5-11(17)4-12(18)6-13/h4-6,14,19-20H,7-10H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol?
cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol has a molecular weight of 299.82 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(3-chloro-5-fluoroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 53343287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).