1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol

C27H33ClF3NO — CID 162746921

IUPAC1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol
SMILESCCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(C)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C27H33ClF3NO/c1-4-6-11-32(12-7-5-2)13-10-26(33)24-17-23-21(14-18(3)15-25(23)28)22-16-19(27(29,30)31)8-9-20(22)24/h8-9,14-17,26,33H,4-7,10-13H2,1-3H3
InChIKeyURFYQABBQGOLQM-UHFFFAOYSA-N
MW480.01 g/mol
LogP8.30
Rot. Bonds10

About 1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol

1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol (PubChem CID 162746921) has the molecular formula C27H33ClF3NO and a molecular weight of 480.01 g/mol. Its IUPAC name is 1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol.

Molecular Properties

Compound Name1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol
PubChem CID162746921
Molecular FormulaC27H33ClF3NO
Molecular Weight480.01 g/mol
Exact Mass479.22
IUPAC Name1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol
SMILESCCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(C)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C27H33ClF3NO/c1-4-6-11-32(12-7-5-2)13-10-26(33)24-17-23-21(14-18(3)15-25(23)28)22-16-19(27(29,30)31)8-9-20(22)24/h8-9,14-17,26,33H,4-7,10-13H2,1-3H3
InChIKeyURFYQABBQGOLQM-UHFFFAOYSA-N
XLogP8.30
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol?
The IUPAC name of 1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol (CID 162746921) is 1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol.
What is the SMILES notation for 1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol?
The canonical SMILES for 1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol is CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(C)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol?
The InChIKey is URFYQABBQGOLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF3NO/c1-4-6-11-32(12-7-5-2)13-10-26(33)24-17-23-21(14-18(3)15-25(23)28)22-16-19(27(29,30)31)8-9-20(22)24/h8-9,14-17,26,33H,4-7,10-13H2,1-3H3.
What are the key properties of 1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol?
1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol has a molecular weight of 480.01 g/mol, XLogP of 8.30, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol is sourced from PubChem (CID 162746921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).