1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol

C24H25F6NO — CID 90668899

IUPAC1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol
SMILESCCCCCCNCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H25F6NO/c1-2-3-4-5-10-31-14-22(32)21-11-15-6-7-16(23(25,26)27)12-19(15)20-13-17(24(28,29)30)8-9-18(20)21/h6-9,11-13,22,31-32H,2-5,10,14H2,1H3
InChIKeyWGVXWSMAEFXFRC-UHFFFAOYSA-N
MW457.46 g/mol
LogP7.23
Rot. Bonds8

About 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol

1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol (PubChem CID 90668899) has the molecular formula C24H25F6NO and a molecular weight of 457.46 g/mol. Its IUPAC name is 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol.

Molecular Properties

Compound Name1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol
PubChem CID90668899
Molecular FormulaC24H25F6NO
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol
SMILESCCCCCCNCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H25F6NO/c1-2-3-4-5-10-31-14-22(32)21-11-15-6-7-16(23(25,26)27)12-19(15)20-13-17(24(28,29)30)8-9-18(20)21/h6-9,11-13,22,31-32H,2-5,10,14H2,1H3
InChIKeyWGVXWSMAEFXFRC-UHFFFAOYSA-N
XLogP7.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 57.23
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]-4-(diheptylamino)butan-1-ol
CID 90668904
2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride
CID 90669723
2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol
CID 90668919
1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol
CID 90669322
1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol
CID 90668912
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol
CID 88920621
3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
CID 58600503
2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol
CID 90669397
3-N,10-N-didodecylpicene-3,10-diamine
CID 58426475
2,11-bis(trifluoromethyl)picene
CID 88902337
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
1,1,1-trifluoro-3-(pentylamino)propan-2-ol
CID 63900220

Frequently Asked Questions

What is the IUPAC name of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol?
The IUPAC name of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol (CID 90668899) is 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol.
What is the SMILES notation for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol?
The canonical SMILES for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol is CCCCCCNCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol?
The InChIKey is WGVXWSMAEFXFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO/c1-2-3-4-5-10-31-14-22(32)21-11-15-6-7-16(23(25,26)27)12-19(15)20-13-17(24(28,29)30)8-9-18(20)21/h6-9,11-13,22,31-32H,2-5,10,14H2,1H3.
What are the key properties of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol?
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol has a molecular weight of 457.46 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol is sourced from PubChem (CID 90668899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).