1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol

C14H19F6NO — CID 162592682

IUPAC1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol
SMILESCC(C)NCC1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)CC1C
InChIInChI=1S/C14H19F6NO/c1-8(2)21-7-10-4-5-11(6-9(10)3)12(22,13(15,16)17)14(18,19)20/h4-5,8-9,21-22H,6-7H2,1-3H3
InChIKeyJKLDSHYUQGUDMY-UHFFFAOYSA-N
MW331.30 g/mol
LogP3.73
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol (PubChem CID 162592682) has the molecular formula C14H19F6NO and a molecular weight of 331.30 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol
PubChem CID162592682
Molecular FormulaC14H19F6NO
Molecular Weight331.30 g/mol
Exact Mass331.14
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol
SMILESCC(C)NCC1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)CC1C
InChIInChI=1S/C14H19F6NO/c1-8(2)21-7-10-4-5-11(6-9(10)3)12(22,13(15,16)17)14(18,19)20/h4-5,8-9,21-22H,6-7H2,1-3H3
InChIKeyJKLDSHYUQGUDMY-UHFFFAOYSA-N
XLogP3.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol (CID 162592682) is 1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol is CC(C)NCC1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)CC1C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol?
The InChIKey is JKLDSHYUQGUDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6NO/c1-8(2)21-7-10-4-5-11(6-9(10)3)12(22,13(15,16)17)14(18,19)20/h4-5,8-9,21-22H,6-7H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol has a molecular weight of 331.30 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[5-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,3-dien-1-yl]propan-2-ol is sourced from PubChem (CID 162592682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).