[4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol

C16H19ClF3NO — CID 172586568

IUPAC[4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol
SMILESC/C=C(\N=C(\c1ccc(CO)cc1Cl)C(C)CC)C(F)(F)F
InChIInChI=1S/C16H19ClF3NO/c1-4-10(3)15(21-14(5-2)16(18,19)20)12-7-6-11(9-22)8-13(12)17/h5-8,10,22H,4,9H2,1-3H3/b14-5-,21-15+
InChIKeyMRRIDQIJQPODCD-IYHYWARKSA-N
MW333.78 g/mol
LogP5.13
Rot. Bonds5

About [4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol

[4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol (PubChem CID 172586568) has the molecular formula C16H19ClF3NO and a molecular weight of 333.78 g/mol. Its IUPAC name is [4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol.

Molecular Properties

Compound Name[4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol
PubChem CID172586568
Molecular FormulaC16H19ClF3NO
Molecular Weight333.78 g/mol
Exact Mass333.11
IUPAC Name[4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol
SMILESC/C=C(\N=C(\c1ccc(CO)cc1Cl)C(C)CC)C(F)(F)F
InChIInChI=1S/C16H19ClF3NO/c1-4-10(3)15(21-14(5-2)16(18,19)20)12-7-6-11(9-22)8-13(12)17/h5-8,10,22H,4,9H2,1-3H3/b14-5-,21-15+
InChIKeyMRRIDQIJQPODCD-IYHYWARKSA-N
XLogP5.13
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.78
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine
CID 172585781
[3-chloro-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]methanol
CID 81152681
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one
CID 139652422
butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol
CID 172585668
(3-chloro-4-pentan-2-yloxyphenyl)methanol
CID 107892219
[4-chloro-3-(3-methylpentan-2-ylamino)phenyl]methanol
CID 115929963
[3-chloro-4-(fluoromethyl)phenyl]methanol
CID 88976698
3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol
CID 107772358
[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol
CID 107762259
[3-chloro-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]methanol
CID 81151908
[4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate
CID 23597760

Frequently Asked Questions

What is the IUPAC name of [4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol?
The IUPAC name of [4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol (CID 172586568) is [4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol.
What is the SMILES notation for [4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol?
The canonical SMILES for [4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol is C/C=C(\N=C(\c1ccc(CO)cc1Cl)C(C)CC)C(F)(F)F.
What is the InChIKey of [4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol?
The InChIKey is MRRIDQIJQPODCD-IYHYWARKSA-N. The full InChI is InChI=1S/C16H19ClF3NO/c1-4-10(3)15(21-14(5-2)16(18,19)20)12-7-6-11(9-22)8-13(12)17/h5-8,10,22H,4,9H2,1-3H3/b14-5-,21-15+.
What are the key properties of [4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol?
[4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol has a molecular weight of 333.78 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol is sourced from PubChem (CID 172586568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).