3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile

C14H17F3N2O — CID 177130256

IUPAC3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)NCC(O)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O/c1-13(2,3)19-8-12(20)10-4-9(7-18)5-11(6-10)14(15,16)17/h4-6,12,19-20H,8H2,1-3H3
InChIKeyBDMZMUQPUFNWTA-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.00
Rot. Bonds3

About 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile

3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 177130256) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
PubChem CID177130256
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)NCC(O)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O/c1-13(2,3)19-8-12(20)10-4-9(7-18)5-11(6-10)14(15,16)17/h4-6,12,19-20H,8H2,1-3H3
InChIKeyBDMZMUQPUFNWTA-UHFFFAOYSA-N
XLogP3.00
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833023
3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile
CID 67391559
3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile
CID 130021981
3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)benzonitrile
CID 131479174
1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol
CID 165378100
methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864961
tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium
CID 175376180
(2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid
CID 66512781
3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 170826929
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535
1-[4-amino-3-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
CID 13355740

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile (CID 177130256) is 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile is CC(C)(C)NCC(O)c1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is BDMZMUQPUFNWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-13(2,3)19-8-12(20)10-4-9(7-18)5-11(6-10)14(15,16)17/h4-6,12,19-20H,8H2,1-3H3.
What are the key properties of 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile?
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 286.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 177130256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).