4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline

C14H20F3NO — CID 40788192

IUPAC4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline
SMILESCCCC[C@H](CC)Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H20F3NO/c1-3-5-6-11(4-2)19-13-8-7-10(18)9-12(13)14(15,16)17/h7-9,11H,3-6,18H2,1-2H3/t11-/m0/s1
InChIKeyVIMRWXXNLDXZKL-NSHDSACASA-N
MW275.31 g/mol
LogP4.64
Rot. Bonds6

About 4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline

4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline (PubChem CID 40788192) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline
PubChem CID40788192
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline
SMILESCCCC[C@H](CC)Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H20F3NO/c1-3-5-6-11(4-2)19-13-8-7-10(18)9-12(13)14(15,16)17/h7-9,11H,3-6,18H2,1-2H3/t11-/m0/s1
InChIKeyVIMRWXXNLDXZKL-NSHDSACASA-N
XLogP4.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Ethoxyaniline
CID 9076
4-Hexyloxyaniline
CID 38360
4-Benzyloxyaniline
CID 22860
4-Butyloxyaniline
CID 20352
Benzenamine, 4-propoxy-
CID 78221
5-Amino-2-methoxybenzotrifluoride
CID 600705
Benzenamine, 4-(3-methylphenoxy)-
CID 151352
2-(2-Methoxyethoxy)-5-(trifluoromethyl)aniline
CID 2392234
4-(2-Phenylethoxy)aniline
CID 3026856
3-(Phenoxymethyl)aniline
CID 427435
4-(p-Tolyloxy)aniline
CID 94519
Benzenamine, 4-(pentyloxy)-
CID 94500

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline (CID 40788192) is 4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline is CCCC[C@H](CC)Oc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline?
The InChIKey is VIMRWXXNLDXZKL-NSHDSACASA-N. The full InChI is InChI=1S/C14H20F3NO/c1-3-5-6-11(4-2)19-13-8-7-10(18)9-12(13)14(15,16)17/h7-9,11H,3-6,18H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline?
4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline has a molecular weight of 275.31 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-heptan-3-yl]oxy-3-(trifluoromethyl)aniline is sourced from PubChem (CID 40788192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).