[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid

C19H18ClF2NO3 — CID 57471199

IUPAC[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
SMILESO=C(O)NC1CCc2ccc(OC(F)F)cc2C1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClF2NO3/c20-13-5-1-11(2-6-13)9-16-15-10-14(26-18(21)22)7-3-12(15)4-8-17(16)23-19(24)25/h1-3,5-7,10,16-18,23H,4,8-9H2,(H,24,25)
InChIKeyCCDSVVDAUVLNTC-UHFFFAOYSA-N
MW381.81 g/mol
LogP4.85
Rot. Bonds5

About [1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid

[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid (PubChem CID 57471199) has the molecular formula C19H18ClF2NO3 and a molecular weight of 381.81 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
PubChem CID57471199
Molecular FormulaC19H18ClF2NO3
Molecular Weight381.81 g/mol
Exact Mass381.09
IUPAC Name[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
SMILESO=C(O)NC1CCc2ccc(OC(F)F)cc2C1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClF2NO3/c20-13-5-1-11(2-6-13)9-16-15-10-14(26-18(21)22)7-3-12(15)4-8-17(16)23-19(24)25/h1-3,5-7,10,16-18,23H,4,8-9H2,(H,24,25)
InChIKeyCCDSVVDAUVLNTC-UHFFFAOYSA-N
XLogP4.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid (CID 57471199) is [1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid is O=C(O)NC1CCc2ccc(OC(F)F)cc2C1Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
The InChIKey is CCDSVVDAUVLNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2NO3/c20-13-5-1-11(2-6-13)9-16-15-10-14(26-18(21)22)7-3-12(15)4-8-17(16)23-19(24)25/h1-3,5-7,10,16-18,23H,4,8-9H2,(H,24,25).
What are the key properties of [1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid has a molecular weight of 381.81 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid is sourced from PubChem (CID 57471199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).