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

C19H20F3N5 — CID 94086714

IUPACN-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline
SMILESCC[C@](C)(Nc1cccc(C(F)(F)F)c1)c1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C19H20F3N5/c1-4-18(3,23-15-7-5-6-14(12-15)19(20,21)22)17-24-25-26-27(17)16-10-8-13(2)9-11-16/h5-12,23H,4H2,1-3H3/t18-/m0/s1
InChIKeyINJFUPUVVJICAT-SFHVURJKSA-N
MW375.40 g/mol
LogP4.73
Rot. Bonds5

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

N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline (PubChem CID 94086714) has the molecular formula C19H20F3N5 and a molecular weight of 375.40 g/mol. Its IUPAC name is N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline
PubChem CID94086714
Molecular FormulaC19H20F3N5
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC NameN-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline
SMILESCC[C@](C)(Nc1cccc(C(F)(F)F)c1)c1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C19H20F3N5/c1-4-18(3,23-15-7-5-6-14(12-15)19(20,21)22)17-24-25-26-27(17)16-10-8-13(2)9-11-16/h5-12,23H,4H2,1-3H3/t18-/m0/s1
InChIKeyINJFUPUVVJICAT-SFHVURJKSA-N
XLogP4.73
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline
CID 94086700
N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline
CID 3907052
N-[2-[1-(2-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline
CID 50812558
3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 51697954
N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 94086664
N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 94086671
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
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
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8805926
4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 41172715

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline (CID 94086714) is N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline is CC[C@](C)(Nc1cccc(C(F)(F)F)c1)c1nnnn1-c1ccc(C)cc1.
What is the InChIKey of N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline?
The InChIKey is INJFUPUVVJICAT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20F3N5/c1-4-18(3,23-15-7-5-6-14(12-15)19(20,21)22)17-24-25-26-27(17)16-10-8-13(2)9-11-16/h5-12,23H,4H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline?
N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline has a molecular weight of 375.40 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 94086714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).