3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline

C16H22F3NO — CID 64758477

IUPAC3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESCCCOc1cccc(NC2CCCCC2C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO/c1-2-10-21-13-7-5-6-12(11-13)20-15-9-4-3-8-14(15)16(17,18)19/h5-7,11,14-15,20H,2-4,8-10H2,1H3
InChIKeyIFEIQMWBOMNSHG-UHFFFAOYSA-N
MW301.35 g/mol
LogP5.01
Rot. Bonds5

About 3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline

3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 64758477) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
PubChem CID64758477
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESCCCOc1cccc(NC2CCCCC2C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO/c1-2-10-21-13-7-5-6-12(11-13)20-15-9-4-3-8-14(15)16(17,18)19/h5-7,11,14-15,20H,2-4,8-10H2,1H3
InChIKeyIFEIQMWBOMNSHG-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.35
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-propoxy-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 64753647
N-(2,3-dimethylcyclohexyl)-3-propoxyaniline
CID 64761419
N-(3-propoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853542
3-chloro-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64758672
[3-[[2-(trifluoromethyl)cyclohexyl]amino]phenyl]methanol
CID 64759496
1,1-dioxo-N-(3-propoxyphenyl)thian-4-amine
CID 43693787
1,1-dioxo-N-(3-propoxyphenyl)thian-3-amine
CID 63909303
1-N-(3-propoxyphenyl)cyclohexane-1,3-diamine
CID 79458462
N-(3-propoxyphenyl)azepan-4-amine
CID 103981177
N-(3-phenylcyclobutyl)-3-propoxyaniline
CID 43693771
N-(3-ethylcyclopentyl)-3-propoxyaniline
CID 64501066
N'-cyclohexyl-N'-methyl-N-(3-propoxyphenyl)ethane-1,2-diamine
CID 54809683

Frequently Asked Questions

What is the IUPAC name of 3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline (CID 64758477) is 3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline is CCCOc1cccc(NC2CCCCC2C(F)(F)F)c1.
What is the InChIKey of 3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is IFEIQMWBOMNSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-2-10-21-13-7-5-6-12(11-13)20-15-9-4-3-8-14(15)16(17,18)19/h5-7,11,14-15,20H,2-4,8-10H2,1H3.
What are the key properties of 3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline?
3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 301.35 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 64758477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).