3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol

C22H22Cl2F3NO — CID 58600503

IUPAC3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
SMILESCCCCNCCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C22H22Cl2F3NO/c1-2-3-7-28-8-6-20(29)18-9-13-4-5-14(22(25,26)27)10-16(13)17-11-15(23)12-19(24)21(17)18/h4-5,9-12,20,28-29H,2-3,6-8H2,1H3
InChIKeyUHSUZROCSHETMS-UHFFFAOYSA-N
MW444.32 g/mol
LogP7.13
Rot. Bonds7

About 3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol

3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol (PubChem CID 58600503) has the molecular formula C22H22Cl2F3NO and a molecular weight of 444.32 g/mol. Its IUPAC name is 3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol.

Molecular Properties

Compound Name3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
PubChem CID58600503
Molecular FormulaC22H22Cl2F3NO
Molecular Weight444.32 g/mol
Exact Mass443.10
IUPAC Name3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
SMILESCCCCNCCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C22H22Cl2F3NO/c1-2-3-7-28-8-6-20(29)18-9-13-4-5-14(22(25,26)27)10-16(13)17-11-15(23)12-19(24)21(17)18/h4-5,9-12,20,28-29H,2-3,6-8H2,1H3
InChIKeyUHSUZROCSHETMS-UHFFFAOYSA-N
XLogP7.13
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.32
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol
CID 90668899
2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid
CID 91416785
1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol
CID 90668912
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol
CID 90668904
1,3-dichloro-6-(trifluoromethyl)phenanthrene
CID 54512088
(1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol
CID 125463788
1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol
CID 162746921
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine
CID 171209582
N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54807366
2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol
CID 90668919
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171209583
2,11-bis(trifluoromethyl)picene
CID 88902337

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol?
The IUPAC name of 3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol (CID 58600503) is 3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol.
What is the SMILES notation for 3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol?
The canonical SMILES for 3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol is CCCCNCCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c12.
What is the InChIKey of 3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol?
The InChIKey is UHSUZROCSHETMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3NO/c1-2-3-7-28-8-6-20(29)18-9-13-4-5-14(22(25,26)27)10-16(13)17-11-15(23)12-19(24)21(17)18/h4-5,9-12,20,28-29H,2-3,6-8H2,1H3.
What are the key properties of 3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol?
3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol has a molecular weight of 444.32 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol is sourced from PubChem (CID 58600503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).