[1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid

C14H25F2NO4 — CID 175578019

IUPAC[1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid
SMILESCOCC(F)(F)C1(O)CCC(CC(C)(C)NC(=O)O)CC1
InChIInChI=1S/C14H25F2NO4/c1-12(2,17-11(18)19)8-10-4-6-13(20,7-5-10)14(15,16)9-21-3/h10,17,20H,4-9H2,1-3H3,(H,18,19)
InChIKeyNJDOKLNUNCEIQN-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.63
Rot. Bonds6

About [1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid

[1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175578019) has the molecular formula C14H25F2NO4 and a molecular weight of 309.35 g/mol. Its IUPAC name is [1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid
PubChem CID175578019
Molecular FormulaC14H25F2NO4
Molecular Weight309.35 g/mol
Exact Mass309.18
IUPAC Name[1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid
SMILESCOCC(F)(F)C1(O)CCC(CC(C)(C)NC(=O)O)CC1
InChIInChI=1S/C14H25F2NO4/c1-12(2,17-11(18)19)8-10-4-6-13(20,7-5-10)14(15,16)9-21-3/h10,17,20H,4-9H2,1-3H3,(H,18,19)
InChIKeyNJDOKLNUNCEIQN-UHFFFAOYSA-N
XLogP2.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid (CID 175578019) is [1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid is COCC(F)(F)C1(O)CCC(CC(C)(C)NC(=O)O)CC1.
What is the InChIKey of [1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is NJDOKLNUNCEIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO4/c1-12(2,17-11(18)19)8-10-4-6-13(20,7-5-10)14(15,16)9-21-3/h10,17,20H,4-9H2,1-3H3,(H,18,19).
What are the key properties of [1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid?
[1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 309.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175578019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).