4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline

C19H20F3N5O — CID 94086700

IUPAC4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline
SMILESCC[C@](C)(Nc1ccc(OC)cc1)c1nnnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N5O/c1-4-18(2,23-14-8-10-16(28-3)11-9-14)17-24-25-26-27(17)15-7-5-6-13(12-15)19(20,21)22/h5-12,23H,4H2,1-3H3/t18-/m0/s1
InChIKeyCBKWXWRVLAGCOC-SFHVURJKSA-N
MW391.40 g/mol
LogP4.43
Rot. Bonds6

About 4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline

4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline (PubChem CID 94086700) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline
PubChem CID94086700
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline
SMILESCC[C@](C)(Nc1ccc(OC)cc1)c1nnnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N5O/c1-4-18(2,23-14-8-10-16(28-3)11-9-14)17-24-25-26-27(17)15-7-5-6-13(12-15)19(20,21)22/h5-12,23H,4H2,1-3H3/t18-/m0/s1
InChIKeyCBKWXWRVLAGCOC-SFHVURJKSA-N
XLogP4.43
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline
CID 94086714
3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 51697954
N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 94086671
N-[(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2-methylaniline
CID 51697957
N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline
CID 3559515
(2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine
CID 51697961
N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 94086664
4-chloro-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 4312416
4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 98384187
1-[(Z)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 92909735
5-chloro-1-[3-(trifluoromethyl)phenyl]tetrazole
CID 3727571
N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 16799188

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline?
The IUPAC name of 4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline (CID 94086700) is 4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline.
What is the SMILES notation for 4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline?
The canonical SMILES for 4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline is CC[C@](C)(Nc1ccc(OC)cc1)c1nnnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline?
The InChIKey is CBKWXWRVLAGCOC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-4-18(2,23-14-8-10-16(28-3)11-9-14)17-24-25-26-27(17)15-7-5-6-13(12-15)19(20,21)22/h5-12,23H,4H2,1-3H3/t18-/m0/s1.
What are the key properties of 4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline?
4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline has a molecular weight of 391.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline is sourced from PubChem (CID 94086700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).