4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 61104600

IUPAC4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCN2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)13-9-12(4-3-11(13)10-18)20-8-7-19-5-1-2-6-19/h3-4,9H,1-2,5-8H2
InChIKeyYLAVZIOSMQQEKQ-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.05
Rot. Bonds4

About 4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile

4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 61104600) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID61104600
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCN2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)13-9-12(4-3-11(13)10-18)20-8-7-19-5-1-2-6-19/h3-4,9H,1-2,5-8H2
InChIKeyYLAVZIOSMQQEKQ-UHFFFAOYSA-N
XLogP3.05
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
CID 82788933
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 62348975
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 69071631

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile (CID 61104600) is 4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCCN2CCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is YLAVZIOSMQQEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c15-14(16,17)13-9-12(4-3-11(13)10-18)20-8-7-19-5-1-2-6-19/h3-4,9H,1-2,5-8H2.
What are the key properties of 4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile?
4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 61104600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).